N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide

C33H40N4O4 — CID 42675395

IUPACN-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide
SMILESCCC(C(=O)N1CCCN(c2ccc(NC(=O)COC)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C33H40N4O4/c1-4-28(26-14-9-6-10-15-26)33(40)37-19-11-18-36(20-21-37)30-17-16-27(34-31(38)24-41-3)22-29(30)32(39)35(2)23-25-12-7-5-8-13-25/h5-10,12-17,22,28H,4,11,18-21,23-24H2,1-3H3,(H,34,38)
InChIKeyXDLZPRSTMWATHD-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.78
Rot. Bonds10

About N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide

N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42675395) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42675395
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide
SMILESCCC(C(=O)N1CCCN(c2ccc(NC(=O)COC)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C33H40N4O4/c1-4-28(26-14-9-6-10-15-26)33(40)37-19-11-18-36(20-21-37)30-17-16-27(34-31(38)24-41-3)22-29(30)32(39)35(2)23-25-12-7-5-8-13-25/h5-10,12-17,22,28H,4,11,18-21,23-24H2,1-3H3,(H,34,38)
InChIKeyXDLZPRSTMWATHD-UHFFFAOYSA-N
XLogP4.78
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 93142319
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678149
N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 98232532
N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide
CID 93142321
N-benzyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-5-(propanoylamino)benzamide
CID 42673175
3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 93139472
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 93144697
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98369641
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide (CID 42675395) is N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide is CCC(C(=O)N1CCCN(c2ccc(NC(=O)COC)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is XDLZPRSTMWATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-4-28(26-14-9-6-10-15-26)33(40)37-19-11-18-36(20-21-37)30-17-16-27(34-31(38)24-41-3)22-29(30)32(39)35(2)23-25-12-7-5-8-13-25/h5-10,12-17,22,28H,4,11,18-21,23-24H2,1-3H3,(H,34,38).
What are the key properties of N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide?
N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 556.71 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42675395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).