4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C23H35N5O4 — CID 83281364

IUPAC4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCC(=O)Nc1ccc(N2CCCN(C(=O)NC(C)C)CC2)c(C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H35N5O4/c1-4-21(29)25-18-6-7-20(19(16-18)22(30)27-12-14-32-15-13-27)26-8-5-9-28(11-10-26)23(31)24-17(2)3/h6-7,16-17H,4-5,8-15H2,1-3H3,(H,24,31)(H,25,29)
InChIKeySNAMMYCXWGYQJA-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.14
Rot. Bonds5

About 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 83281364) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID83281364
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCC(=O)Nc1ccc(N2CCCN(C(=O)NC(C)C)CC2)c(C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H35N5O4/c1-4-21(29)25-18-6-7-20(19(16-18)22(30)27-12-14-32-15-13-27)26-8-5-9-28(11-10-26)23(31)24-17(2)3/h6-7,16-17H,4-5,8-15H2,1-3H3,(H,24,31)(H,25,29)
InChIKeySNAMMYCXWGYQJA-UHFFFAOYSA-N
XLogP2.14
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

4-[4-benzamido-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678788
4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678791
4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42678966
4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679634
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42672076
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 83290450
N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 50896207
4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 1063832
3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 93139472

Frequently Asked Questions

What is the IUPAC name of 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 83281364) is 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is CCC(=O)Nc1ccc(N2CCCN(C(=O)NC(C)C)CC2)c(C(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is SNAMMYCXWGYQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-4-21(29)25-18-6-7-20(19(16-18)22(30)27-12-14-32-15-13-27)26-8-5-9-28(11-10-26)23(31)24-17(2)3/h6-7,16-17H,4-5,8-15H2,1-3H3,(H,24,31)(H,25,29).
What are the key properties of 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 83281364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).