2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C26H33N3O3 — CID 38100664

IUPAC2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C26H33N3O3/c30-25(21-13-11-20(12-14-21)19-29-15-5-1-2-6-16-29)28-24-10-4-3-9-23(24)26(31)27-18-22-8-7-17-32-22/h3-4,9-14,22H,1-2,5-8,15-19H2,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyCGTRPLSMXWPINT-QFIPXVFZSA-N
MW435.57 g/mol
LogP4.22
Rot. Bonds7

About 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 38100664) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID38100664
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C26H33N3O3/c30-25(21-13-11-20(12-14-21)19-29-15-5-1-2-6-16-29)28-24-10-4-3-9-23(24)26(31)27-18-22-8-7-17-32-22/h3-4,9-14,22H,1-2,5-8,15-19H2,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyCGTRPLSMXWPINT-QFIPXVFZSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 92672920
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
2-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 38100672
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 43013842
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-[(4-cyanobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013852
1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43925624
3-benzamido-4-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17226585
2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-N-propan-2-ylbenzamide
CID 41465528
2-[(3-benzamidobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17321274

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 38100664) is 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is CGTRPLSMXWPINT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-25(21-13-11-20(12-14-21)19-29-15-5-1-2-6-16-29)28-24-10-4-3-9-23(24)26(31)27-18-22-8-7-17-32-22/h3-4,9-14,22H,1-2,5-8,15-19H2,(H,27,31)(H,28,30)/t22-/m0/s1.
What are the key properties of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 38100664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).