N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide

C17H23Cl2N3O3 — CID 97011287

IUPACN-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C17H23Cl2N3O3/c1-10(2)16(23)20-7-8-21-17(24)22-13-4-3-9-25-15-11(13)5-6-12(18)14(15)19/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,20,23)(H2,21,22,24)/t13-/m0/s1
InChIKeyYCRUJKDMXSNVKA-ZDUSSCGKSA-N
MW388.30 g/mol
LogP3.28
Rot. Bonds5

About N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide

N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide (PubChem CID 97011287) has the molecular formula C17H23Cl2N3O3 and a molecular weight of 388.30 g/mol. Its IUPAC name is N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide
PubChem CID97011287
Molecular FormulaC17H23Cl2N3O3
Molecular Weight388.30 g/mol
Exact Mass387.11
IUPAC NameN-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C17H23Cl2N3O3/c1-10(2)16(23)20-7-8-21-17(24)22-13-4-3-9-25-15-11(13)5-6-12(18)14(15)19/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,20,23)(H2,21,22,24)/t13-/m0/s1
InChIKeyYCRUJKDMXSNVKA-ZDUSSCGKSA-N
XLogP3.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide 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-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95271671
1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea
CID 99700745
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide
CID 167839720
N-[(4R)-7,8-dichloro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide
CID 99795973
N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162037
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea
CID 167971877
1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
CID 154760203
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
(2S)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(cyclopropylmethoxy)propanamide
CID 94809553

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide (CID 97011287) is N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl.
What is the InChIKey of N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The InChIKey is YCRUJKDMXSNVKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23Cl2N3O3/c1-10(2)16(23)20-7-8-21-17(24)22-13-4-3-9-25-15-11(13)5-6-12(18)14(15)19/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,20,23)(H2,21,22,24)/t13-/m0/s1.
What are the key properties of N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide?
N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide has a molecular weight of 388.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 97011287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).