3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide

C27H42N6O4 — CID 23996089

IUPAC3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H42N6O4/c1-27(2,3)20-24(34)29-22-19-21(25(35)31-11-7-28-8-12-31)5-6-23(22)30-9-4-10-32(14-13-30)26(36)33-15-17-37-18-16-33/h5-6,19,28H,4,7-18,20H2,1-3H3,(H,29,34)
InChIKeyRGEBIGDVTPUJLW-UHFFFAOYSA-N
MW514.67 g/mol
LogP2.07
Rot. Bonds4

About 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide

3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide (PubChem CID 23996089) has the molecular formula C27H42N6O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
PubChem CID23996089
Molecular FormulaC27H42N6O4
Molecular Weight514.67 g/mol
Exact Mass514.33
IUPAC Name3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H42N6O4/c1-27(2,3)20-24(34)29-22-19-21(25(35)31-11-7-28-8-12-31)5-6-23(22)30-9-4-10-32(14-13-30)26(36)33-15-17-37-18-16-33/h5-6,19,28H,4,7-18,20H2,1-3H3,(H,29,34)
InChIKeyRGEBIGDVTPUJLW-UHFFFAOYSA-N
XLogP2.07
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide with MolForge

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Related Compounds

N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23880714
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23937986
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23800085
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-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide (CID 23996089) is 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide is CC(C)(C)CC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide?
The InChIKey is RGEBIGDVTPUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O4/c1-27(2,3)20-24(34)29-22-19-21(25(35)31-11-7-28-8-12-31)5-6-23(22)30-9-4-10-32(14-13-30)26(36)33-15-17-37-18-16-33/h5-6,19,28H,4,7-18,20H2,1-3H3,(H,29,34).
What are the key properties of 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide?
3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide has a molecular weight of 514.67 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide is sourced from PubChem (CID 23996089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).