5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide

C26H34N4O4 — CID 42675192

IUPAC5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(C)=O)ccc1N1CCCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H34N4O4/c1-5-28(6-2)26(33)23-18-21(27-19(3)31)10-13-24(23)29-14-7-15-30(17-16-29)25(32)20-8-11-22(34-4)12-9-20/h8-13,18H,5-7,14-17H2,1-4H3,(H,27,31)
InChIKeyYNPJYYPPGNNQCW-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.49
Rot. Bonds7

About 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide

5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42675192) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42675192
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(C)=O)ccc1N1CCCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H34N4O4/c1-5-28(6-2)26(33)23-18-21(27-19(3)31)10-13-24(23)29-14-7-15-30(17-16-29)25(32)20-8-11-22(34-4)12-9-20/h8-13,18H,5-7,14-17H2,1-4H3,(H,27,31)
InChIKeyYNPJYYPPGNNQCW-UHFFFAOYSA-N
XLogP3.49
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.49
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-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118
N-benzyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-5-(propanoylamino)benzamide
CID 42673175
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
N,N-diethyl-5-[(4-ethylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1066044
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066011

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide (CID 42675192) is 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide is CCN(CC)C(=O)c1cc(NC(C)=O)ccc1N1CCCN(C(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is YNPJYYPPGNNQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-5-28(6-2)26(33)23-18-21(27-19(3)31)10-13-24(23)29-14-7-15-30(17-16-29)25(32)20-8-11-22(34-4)12-9-20/h8-13,18H,5-7,14-17H2,1-4H3,(H,27,31).
What are the key properties of 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide?
5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 466.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42675192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).