3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide

C20H40N7O3+ — CID 123493456

IUPAC3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide
SMILESCC[N+]1(C)CC(CC#N)CNC1C(C(=O)NC1CNCCC1OCCCO)C(N)N
InChIInChI=1S/C20H39N7O3/c1-3-27(2)13-14(5-7-21)11-25-19(27)17(18(22)23)20(29)26-15-12-24-8-6-16(15)30-10-4-9-28/h14-19,24-25,28H,3-6,8-13,22-23H2,1-2H3/p+1
InChIKeyZDBHJJDTJKHMAL-UHFFFAOYSA-O
MW426.59 g/mol
LogP-1.98
Rot. Bonds10

About 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide

3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide (PubChem CID 123493456) has the molecular formula C20H40N7O3+ and a molecular weight of 426.59 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide
PubChem CID123493456
Molecular FormulaC20H40N7O3+
Molecular Weight426.59 g/mol
Exact Mass426.32
IUPAC Name3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide
SMILESCC[N+]1(C)CC(CC#N)CNC1C(C(=O)NC1CNCCC1OCCCO)C(N)N
InChIInChI=1S/C20H39N7O3/c1-3-27(2)13-14(5-7-21)11-25-19(27)17(18(22)23)20(29)26-15-12-24-8-6-16(15)30-10-4-9-28/h14-19,24-25,28H,3-6,8-13,22-23H2,1-2H3/p+1
InChIKeyZDBHJJDTJKHMAL-UHFFFAOYSA-O
XLogP-1.98
TPSA158.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide
CID 123209092
3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
CID 123626125
8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
CID 123684212
3,3-diamino-2-[5-(cyanomethyl)-1-hexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide
CID 124020960
3,3-diamino-2-[5-(cyanomethyl)-1-[(2R)-hexan-2-yl]-1,3-diazinan-2-yl]-N-[4-[(3R)-pyrrolidin-3-yl]oxypiperidin-3-yl]propanamide
CID 156281073
3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide
CID 163736392
3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-1,2,5,6-tetrahydropyrimidin-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide
CID 164127307
3,3-diamino-2-[3-butan-2-yl-5-(cyanomethyl)-4,5-dihydro-2H-pyrimidin-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide
CID 164127308

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide (CID 123493456) is 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide is CC[N+]1(C)CC(CC#N)CNC1C(C(=O)NC1CNCCC1OCCCO)C(N)N.
What is the InChIKey of 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide?
The InChIKey is ZDBHJJDTJKHMAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H39N7O3/c1-3-27(2)13-14(5-7-21)11-25-19(27)17(18(22)23)20(29)26-15-12-24-8-6-16(15)30-10-4-9-28/h14-19,24-25,28H,3-6,8-13,22-23H2,1-2H3/p+1.
What are the key properties of 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide?
3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide has a molecular weight of 426.59 g/mol, XLogP of -1.98, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 123493456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).