1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

C19H28N2O3 — CID 154789320

IUPAC1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCOCC1CC(NC(=O)NC2CCCc3c(cccc3OC)C2)C1
InChIInChI=1S/C19H28N2O3/c1-23-12-13-9-16(10-13)21-19(22)20-15-6-4-7-17-14(11-15)5-3-8-18(17)24-2/h3,5,8,13,15-16H,4,6-7,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyBHTOSNLVZLNQJT-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (PubChem CID 154789320) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.

Molecular Properties

Compound Name1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
PubChem CID154789320
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESCOCC1CC(NC(=O)NC2CCCc3c(cccc3OC)C2)C1
InChIInChI=1S/C19H28N2O3/c1-23-12-13-9-16(10-13)21-19(22)20-15-6-4-7-17-14(11-15)5-3-8-18(17)24-2/h3,5,8,13,15-16H,4,6-7,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyBHTOSNLVZLNQJT-UHFFFAOYSA-N
XLogP2.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea with MolForge

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Related Compounds

3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid
CID 166267662
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 67469984
(6R)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494595
(6S)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494596
(6S)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 142640343
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
1-cyclobutyl-3-(4-methoxy-2,3-dihydro-1H-phenalen-2-yl)urea
CID 22101252
ethane;5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 165394416
N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine
CID 166382734
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
(2R)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10656511
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The IUPAC name of 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (CID 154789320) is 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.
What is the SMILES notation for 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The canonical SMILES for 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is COCC1CC(NC(=O)NC2CCCc3c(cccc3OC)C2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The InChIKey is BHTOSNLVZLNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-12-13-9-16(10-13)21-19(22)20-15-6-4-7-17-14(11-15)5-3-8-18(17)24-2/h3,5,8,13,15-16H,4,6-7,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea has a molecular weight of 332.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is sourced from PubChem (CID 154789320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).