3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide

C15H21N3O3 — CID 125143725

IUPAC3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESCNC(=O)NCCC(=O)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-16-15(20)17-9-8-14(19)18-12-6-4-10-21-13-7-3-2-5-11(12)13/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyWRQWCLLEJDPVLB-LBPRGKRZSA-N
MW291.35 g/mol
LogP1.34
Rot. Bonds4

About 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide

3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (PubChem CID 125143725) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.

Molecular Properties

Compound Name3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
PubChem CID125143725
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESCNC(=O)NCCC(=O)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-16-15(20)17-9-8-14(19)18-12-6-4-10-21-13-7-3-2-5-11(12)13/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyWRQWCLLEJDPVLB-LBPRGKRZSA-N
XLogP1.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide 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

3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
2-chloro-N-[3-(3,4-dihydro-2H-chromen-4-ylamino)-3-oxopropyl]benzamide
CID 17468818
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
4-bromo-N-[3-(3,4-dihydro-2H-chromen-4-ylamino)-3-oxopropyl]benzamide
CID 18164433
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
CID 52532633
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The IUPAC name of 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (CID 125143725) is 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.
What is the SMILES notation for 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The canonical SMILES for 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is CNC(=O)NCCC(=O)N[C@H]1CCCOc2ccccc21.
What is the InChIKey of 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The InChIKey is WRQWCLLEJDPVLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-16-15(20)17-9-8-14(19)18-12-6-4-10-21-13-7-3-2-5-11(12)13/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide has a molecular weight of 291.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is sourced from PubChem (CID 125143725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).