(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide

C27H32N4O — CID 92987360

IUPAC(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1
InChIInChI=1S/C27H32N4O/c1-2-25(23-12-7-4-8-13-23)27(32)29-24-14-15-26(28-20-24)31-17-9-16-30(18-19-31)21-22-10-5-3-6-11-22/h3-8,10-15,20,25H,2,9,16-19,21H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyKIMAICGGJIIGGE-RUZDIDTESA-N
MW428.58 g/mol
LogP4.93
Rot. Bonds7

About (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide

(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide (PubChem CID 92987360) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
PubChem CID92987360
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1
InChIInChI=1S/C27H32N4O/c1-2-25(23-12-7-4-8-13-23)27(32)29-24-14-15-26(28-20-24)31-17-9-16-30(18-19-31)21-22-10-5-3-6-11-22/h3-8,10-15,20,25H,2,9,16-19,21H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyKIMAICGGJIIGGE-RUZDIDTESA-N
XLogP4.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide with MolForge

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Related Compounds

(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
CID 92987363
N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
CID 46053929
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 51327852
(2R)-2-phenyl-N-[6-(4-propanoyl-1,4-diazepan-1-yl)-3-pyridinyl]butanamide
CID 92987318
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenylbutanamide
CID 42940174
N-[6-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2-phenylbutanamide
CID 42849885
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 42857505
N-[6-[4-(2-hydroxybutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 42857905

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide (CID 92987360) is (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1.
What is the InChIKey of (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide?
The InChIKey is KIMAICGGJIIGGE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O/c1-2-25(23-12-7-4-8-13-23)27(32)29-24-14-15-26(28-20-24)31-17-9-16-30(18-19-31)21-22-10-5-3-6-11-22/h3-8,10-15,20,25H,2,9,16-19,21H2,1H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide?
(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide has a molecular weight of 428.58 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide is sourced from PubChem (CID 92987360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).