N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide

C29H38N6O4 — CID 23880714

IUPACN-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C29H38N6O4/c36-27(21-23-5-2-1-3-6-23)31-25-22-24(28(37)33-13-9-30-10-14-33)7-8-26(25)32-11-4-12-34(16-15-32)29(38)35-17-19-39-20-18-35/h1-3,5-8,22,30H,4,9-21H2,(H,31,36)
InChIKeyCBZLNMSRAUWUIJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP1.88
Rot. Bonds5

About N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide

N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide (PubChem CID 23880714) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
PubChem CID23880714
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC NameN-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C29H38N6O4/c36-27(21-23-5-2-1-3-6-23)31-25-22-24(28(37)33-13-9-30-10-14-33)7-8-26(25)32-11-4-12-34(16-15-32)29(38)35-17-19-39-20-18-35/h1-3,5-8,22,30H,4,9-21H2,(H,31,36)
InChIKeyCBZLNMSRAUWUIJ-UHFFFAOYSA-N
XLogP1.88
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
CID 23996089
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
N-(5-benzoyl-2-morpholin-4-ylphenyl)-2-phenylacetamide
CID 2204318
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
The IUPAC name of N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide (CID 23880714) is N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
The InChIKey is CBZLNMSRAUWUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c36-27(21-23-5-2-1-3-6-23)31-25-22-24(28(37)33-13-9-30-10-14-33)7-8-26(25)32-11-4-12-34(16-15-32)29(38)35-17-19-39-20-18-35/h1-3,5-8,22,30H,4,9-21H2,(H,31,36).
What are the key properties of N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide has a molecular weight of 534.66 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 23880714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).