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

C33H36N4O2 — CID 46053929

IUPACN-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)nc1)c1ccccc1
InChIInChI=1S/C33H36N4O2/c1-2-31(27-12-5-3-6-13-27)33(38)35-28-17-18-32(34-24-28)37-20-10-19-36(21-22-37)25-26-11-9-16-30(23-26)39-29-14-7-4-8-15-29/h3-9,11-18,23-24,31H,2,10,19-22,25H2,1H3,(H,35,38)
InChIKeyBGXIWZFATUKMDG-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.72
Rot. Bonds9

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

N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide (PubChem CID 46053929) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
PubChem CID46053929
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC NameN-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)nc1)c1ccccc1
InChIInChI=1S/C33H36N4O2/c1-2-31(27-12-5-3-6-13-27)33(38)35-28-17-18-32(34-24-28)37-20-10-19-36(21-22-37)25-26-11-9-16-30(23-26)39-29-14-7-4-8-15-29/h3-9,11-18,23-24,31H,2,10,19-22,25H2,1H3,(H,35,38)
InChIKeyBGXIWZFATUKMDG-UHFFFAOYSA-N
XLogP6.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
The IUPAC name of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide (CID 46053929) is N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide.
What is the SMILES notation for N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
The canonical SMILES for N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)nc1)c1ccccc1.
What is the InChIKey of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
The InChIKey is BGXIWZFATUKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-2-31(27-12-5-3-6-13-27)33(38)35-28-17-18-32(34-24-28)37-20-10-19-36(21-22-37)25-26-11-9-16-30(23-26)39-29-14-7-4-8-15-29/h3-9,11-18,23-24,31H,2,10,19-22,25H2,1H3,(H,35,38).
What are the key properties of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide has a molecular weight of 520.68 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide is sourced from PubChem (CID 46053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).