N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide

C27H30N4O2 — CID 86899036

IUPACN-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide
SMILESO=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C27H30N4O2/c32-26(29-19-21-14-15-28-25(18-21)31-16-6-1-2-7-17-31)20-30-27(33)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-15,18H,1-2,6-7,16-17,19-20H2,(H,29,32)(H,30,33)
InChIKeyZFUWGEINJGVCPU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide

N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 86899036) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide
PubChem CID86899036
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide
SMILESO=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C27H30N4O2/c32-26(29-19-21-14-15-28-25(18-21)31-16-6-1-2-7-17-31)20-30-27(33)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-15,18H,1-2,6-7,16-17,19-20H2,(H,29,32)(H,30,33)
InChIKeyZFUWGEINJGVCPU-UHFFFAOYSA-N
XLogP4.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326
2-(3-fluorophenyl)-N-[2-oxo-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]ethyl]acetamide
CID 55791258
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583
2,4-difluoro-N-[2-oxo-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]ethyl]benzamide
CID 36758403
5-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide
CID 37313292
4-(methylsulfonylmethyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 36753625
2-(2-methoxyethylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide;dihydrochloride
CID 119841580
3-amino-3-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119952941
4-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoyl]phenoxy]benzamide
CID 56545956
4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
CID 60544339
4-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119841403

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide (CID 86899036) is N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide is O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccnc(N2CCCCCC2)c1.
What is the InChIKey of N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide?
The InChIKey is ZFUWGEINJGVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26(29-19-21-14-15-28-25(18-21)31-16-6-1-2-7-17-31)20-30-27(33)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-15,18H,1-2,6-7,16-17,19-20H2,(H,29,32)(H,30,33).
What are the key properties of N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide?
N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 86899036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).