3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide

C19H35N7O2 — CID 123209092

IUPAC3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide
SMILESN#CCC1CNC(C(C(=O)NC2CNCCC2OC2CCCC2)C(N)N)NC1
InChIInChI=1S/C19H35N7O2/c20-7-5-12-9-24-18(25-10-12)16(17(21)22)19(27)26-14-11-23-8-6-15(14)28-13-3-1-2-4-13/h12-18,23-25H,1-6,8-11,21-22H2,(H,26,27)
InChIKeyPTLHWOBUQLWOFJ-UHFFFAOYSA-N
MW393.54 g/mol
LogP-1.30
Rot. Bonds7

About 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide

3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide (PubChem CID 123209092) has the molecular formula C19H35N7O2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide
PubChem CID123209092
Molecular FormulaC19H35N7O2
Molecular Weight393.54 g/mol
Exact Mass393.29
IUPAC Name3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide
SMILESN#CCC1CNC(C(C(=O)NC2CNCCC2OC2CCCC2)C(N)N)NC1
InChIInChI=1S/C19H35N7O2/c20-7-5-12-9-24-18(25-10-12)16(17(21)22)19(27)26-14-11-23-8-6-15(14)28-13-3-1-2-4-13/h12-18,23-25H,1-6,8-11,21-22H2,(H,26,27)
InChIKeyPTLHWOBUQLWOFJ-UHFFFAOYSA-N
XLogP-1.30
TPSA150.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide
CID 123630738
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
2-amino-6-(cyanomethyl)-N-(4-cyclopentyloxypiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643760
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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide (CID 123209092) is 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide is N#CCC1CNC(C(C(=O)NC2CNCCC2OC2CCCC2)C(N)N)NC1.
What is the InChIKey of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide?
The InChIKey is PTLHWOBUQLWOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O2/c20-7-5-12-9-24-18(25-10-12)16(17(21)22)19(27)26-14-11-23-8-6-15(14)28-13-3-1-2-4-13/h12-18,23-25H,1-6,8-11,21-22H2,(H,26,27).
What are the key properties of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide?
3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide has a molecular weight of 393.54 g/mol, XLogP of -1.30, 7 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)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide is sourced from PubChem (CID 123209092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).