(2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide

C18H24N4O — CID 91754952

IUPAC(2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide
SMILESNCCCC[C@H](NCc1ccc(-c2cccnc2)cc1)C(N)=O
InChIInChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m0/s1
InChIKeyKSWNFCZKQDWGEE-KRWDZBQOSA-N
MW312.42 g/mol
LogP1.82
Rot. Bonds9

About (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide

(2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide (PubChem CID 91754952) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide
PubChem CID91754952
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide
SMILESNCCCC[C@H](NCc1ccc(-c2cccnc2)cc1)C(N)=O
InChIInChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m0/s1
InChIKeyKSWNFCZKQDWGEE-KRWDZBQOSA-N
XLogP1.82
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide (CID 91754952) is (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide is NCCCC[C@H](NCc1ccc(-c2cccnc2)cc1)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide?
The InChIKey is KSWNFCZKQDWGEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide?
(2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide has a molecular weight of 312.42 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide is sourced from PubChem (CID 91754952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).