1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea

C19H26N2O3 — CID 97219533

IUPAC1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea
SMILESC[C@@H](C1CC1)N(C(=O)NCc1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C19H26N2O3/c1-13(15-4-5-15)21(16-6-7-16)19(22)20-12-14-3-8-17-18(11-14)24-10-2-9-23-17/h3,8,11,13,15-16H,2,4-7,9-10,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyYFBYNZIEMRXWOL-ZDUSSCGKSA-N
MW330.43 g/mol
LogP3.32
Rot. Bonds5

About 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea

1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea (PubChem CID 97219533) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea
PubChem CID97219533
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea
SMILESC[C@@H](C1CC1)N(C(=O)NCc1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C19H26N2O3/c1-13(15-4-5-15)21(16-6-7-16)19(22)20-12-14-3-8-17-18(11-14)24-10-2-9-23-17/h3,8,11,13,15-16H,2,4-7,9-10,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyYFBYNZIEMRXWOL-ZDUSSCGKSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea 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-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
CID 60871279
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120626507

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea (CID 97219533) is 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea is C[C@@H](C1CC1)N(C(=O)NCc1ccc2c(c1)OCCCO2)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea?
The InChIKey is YFBYNZIEMRXWOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(15-4-5-15)21(16-6-7-16)19(22)20-12-14-3-8-17-18(11-14)24-10-2-9-23-17/h3,8,11,13,15-16H,2,4-7,9-10,12H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea?
1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea has a molecular weight of 330.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea is sourced from PubChem (CID 97219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).