4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide

C25H38N10O4 — CID 57345368

IUPAC4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(C(=O)N2CCN(C(=O)c3cc(CN4CCC(N=C(N)N)CC4)cc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C25H38N10O4/c26-24(27)30-20-3-5-31(6-4-20)16-17-13-19(15-21(14-17)35(38)39)23(37)33-11-9-32(10-12-33)22(36)18-1-7-34(8-2-18)25(28)29/h13-15,18,20H,1-12,16H2,(H3,28,29)(H4,26,27,30)
InChIKeyRLJJVXUCQFPBBM-UHFFFAOYSA-N
MW542.65 g/mol
LogP-0.28
Rot. Bonds6

About 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide

4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide (PubChem CID 57345368) has the molecular formula C25H38N10O4 and a molecular weight of 542.65 g/mol. Its IUPAC name is 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide
PubChem CID57345368
Molecular FormulaC25H38N10O4
Molecular Weight542.65 g/mol
Exact Mass542.31
IUPAC Name4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(C(=O)N2CCN(C(=O)c3cc(CN4CCC(N=C(N)N)CC4)cc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C25H38N10O4/c26-24(27)30-20-3-5-31(6-4-20)16-17-13-19(15-21(14-17)35(38)39)23(37)33-11-9-32(10-12-33)22(36)18-1-7-34(8-2-18)25(28)29/h13-15,18,20H,1-12,16H2,(H3,28,29)(H4,26,27,30)
InChIKeyRLJJVXUCQFPBBM-UHFFFAOYSA-N
XLogP-0.28
TPSA204.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid
CID 121313011
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119332740
1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 5140911
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide
CID 176917366

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide?
The IUPAC name of 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide (CID 57345368) is 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(C(=O)N2CCN(C(=O)c3cc(CN4CCC(N=C(N)N)CC4)cc([N+](=O)[O-])c3)CC2)CC1.
What is the InChIKey of 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide?
The InChIKey is RLJJVXUCQFPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N10O4/c26-24(27)30-20-3-5-31(6-4-20)16-17-13-19(15-21(14-17)35(38)39)23(37)33-11-9-32(10-12-33)22(36)18-1-7-34(8-2-18)25(28)29/h13-15,18,20H,1-12,16H2,(H3,28,29)(H4,26,27,30).
What are the key properties of 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide?
4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide has a molecular weight of 542.65 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide is sourced from PubChem (CID 57345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).