3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C28H52FN8O3+ — CID 123740843

IUPAC3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCC(C)=[N+]1CC(F)CN(CC)C1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC(OC)C2)CC1)C(N)N
InChIInChI=1S/C28H51FN8O3/c1-5-18(3)37-15-20(29)14-34(6-2)27(37)24(25(30)31)26(38)33-22-13-32-10-7-23(22)35-11-8-19(9-12-35)28(39)36-16-21(17-36)40-4/h19-25,27,32H,5-17,30-31H2,1-4H3/p+1
InChIKeyNJTPJZZCPBKKBD-UHFFFAOYSA-O
MW567.78 g/mol
LogP-0.85
Rot. Bonds9

About 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123740843) has the molecular formula C28H52FN8O3+ and a molecular weight of 567.78 g/mol. Its IUPAC name is 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123740843
Molecular FormulaC28H52FN8O3+
Molecular Weight567.78 g/mol
Exact Mass567.41
IUPAC Name3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCC(C)=[N+]1CC(F)CN(CC)C1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC(OC)C2)CC1)C(N)N
InChIInChI=1S/C28H51FN8O3/c1-5-18(3)37-15-20(29)14-34(6-2)27(37)24(25(30)31)26(38)33-22-13-32-10-7-23(22)35-11-8-19(9-12-35)28(39)36-16-21(17-36)40-4/h19-25,27,32H,5-17,30-31H2,1-4H3/p+1
InChIKeyNJTPJZZCPBKKBD-UHFFFAOYSA-O
XLogP-0.85
TPSA132.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.78
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
CID 123242966
3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123405907
2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
CID 123431356
3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123702288
2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
CID 138645451
3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide
CID 138645968
1-[3-[[3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]-N-(oxetan-3-yl)piperidine-4-carboxamide
CID 156302594
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302595
3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide
CID 157204413
3,3-diamino-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 159001339

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123740843) is 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCC(C)=[N+]1CC(F)CN(CC)C1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC(OC)C2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NJTPJZZCPBKKBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H51FN8O3/c1-5-18(3)37-15-20(29)14-34(6-2)27(37)24(25(30)31)26(38)33-22-13-32-10-7-23(22)35-11-8-19(9-12-35)28(39)36-16-21(17-36)40-4/h19-25,27,32H,5-17,30-31H2,1-4H3/p+1.
What are the key properties of 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 567.78 g/mol, XLogP of -0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123740843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).