1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea

C23H35N5O3 — CID 55649667

IUPAC1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C23H35N5O3/c1-18(2)24-23(31)25-20-9-7-8-19(16-20)22(30)28-14-12-26(13-15-28)17-21(29)27-10-5-3-4-6-11-27/h7-9,16,18H,3-6,10-15,17H2,1-2H3,(H2,24,25,31)
InChIKeyRXFWDDZCVFOMJI-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea

1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea (PubChem CID 55649667) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
PubChem CID55649667
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C23H35N5O3/c1-18(2)24-23(31)25-20-9-7-8-19(16-20)22(30)28-14-12-26(13-15-28)17-21(29)27-10-5-3-4-6-11-27/h7-9,16,18H,3-6,10-15,17H2,1-2H3,(H2,24,25,31)
InChIKeyRXFWDDZCVFOMJI-UHFFFAOYSA-N
XLogP2.38
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55650668
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440312
1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 72860619
1-[3-(azepane-1-carbonyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea
CID 97436456
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54843467
3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833646
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
3-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833558
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
4-amino-N-[3-(piperidine-1-carbonyl)phenyl]pentanamide;hydrochloride
CID 120560909
N-[3-(azepane-1-carbonyl)phenyl]-2-(1-phenylethylamino)acetamide
CID 54815077

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea (CID 55649667) is 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
The InChIKey is RXFWDDZCVFOMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-18(2)24-23(31)25-20-9-7-8-19(16-20)22(30)28-14-12-26(13-15-28)17-21(29)27-10-5-3-4-6-11-27/h7-9,16,18H,3-6,10-15,17H2,1-2H3,(H2,24,25,31).
What are the key properties of 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea has a molecular weight of 429.57 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 55649667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).