1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C20H33N3O2 — CID 111454985

IUPAC1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-16(15-24)17(2)22-20(25)21-13-18-8-7-9-19(12-18)14-23-10-5-3-4-6-11-23/h7-9,12,16-17,24H,3-6,10-11,13-15H2,1-2H3,(H2,21,22,25)
InChIKeyJZSGWBIFOMAIOY-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.88
Rot. Bonds7

About 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111454985) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111454985
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-16(15-24)17(2)22-20(25)21-13-18-8-7-9-19(12-18)14-23-10-5-3-4-6-11-23/h7-9,12,16-17,24H,3-6,10-11,13-15H2,1-2H3,(H2,21,22,25)
InChIKeyJZSGWBIFOMAIOY-UHFFFAOYSA-N
XLogP2.88
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504531
1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504529
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
(2R)-2-phenoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94099373
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 120669979

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111454985) is 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is JZSGWBIFOMAIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-16(15-24)17(2)22-20(25)21-13-18-8-7-9-19(12-18)14-23-10-5-3-4-6-11-23/h7-9,12,16-17,24H,3-6,10-11,13-15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 347.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111454985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).