1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea

C16H21ClN2O2 — CID 164642129

IUPAC1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea
SMILESO=C(NCc1cccc(Cl)c1O)N[C@H](C1CCC1)C1CC1
InChIInChI=1S/C16H21ClN2O2/c17-13-6-2-5-12(15(13)20)9-18-16(21)19-14(11-7-8-11)10-3-1-4-10/h2,5-6,10-11,14,20H,1,3-4,7-9H2,(H2,18,19,21)/t14-/m1/s1
InChIKeyYRUCNGJWOHUDLF-CQSZACIVSA-N
MW308.81 g/mol
LogP3.42
Rot. Bonds5

About 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea

1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea (PubChem CID 164642129) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea
PubChem CID164642129
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea
SMILESO=C(NCc1cccc(Cl)c1O)N[C@H](C1CCC1)C1CC1
InChIInChI=1S/C16H21ClN2O2/c17-13-6-2-5-12(15(13)20)9-18-16(21)19-14(11-7-8-11)10-3-1-4-10/h2,5-6,10-11,14,20H,1,3-4,7-9H2,(H2,18,19,21)/t14-/m1/s1
InChIKeyYRUCNGJWOHUDLF-CQSZACIVSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
2-chloro-6-[[(2-hydroxycyclopentyl)amino]methyl]phenol
CID 115907651
1-(3-chloro-2-fluorophenyl)-3-(dicyclopropylmethyl)urea
CID 47198534
1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]urea
CID 167837329
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol
CID 115904610
1-[(3-chloro-2-hydroxyphenyl)methyl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
CID 138010435
2-chloro-6-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115908319
2-chloro-6-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]phenol
CID 113352464
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
2-chloro-6-[(oxolan-3-ylamino)methyl]phenol
CID 112554992
2-chloro-6-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 103965690

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea?
The IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea (CID 164642129) is 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea.
What is the SMILES notation for 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea?
The canonical SMILES for 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea is O=C(NCc1cccc(Cl)c1O)N[C@H](C1CCC1)C1CC1.
What is the InChIKey of 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea?
The InChIKey is YRUCNGJWOHUDLF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-13-6-2-5-12(15(13)20)9-18-16(21)19-14(11-7-8-11)10-3-1-4-10/h2,5-6,10-11,14,20H,1,3-4,7-9H2,(H2,18,19,21)/t14-/m1/s1.
What are the key properties of 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea?
1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea has a molecular weight of 308.81 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea is sourced from PubChem (CID 164642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).