1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea

C17H21N3O2 — CID 156824997

IUPAC1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc([C@H](C)N)cc2)cc1
InChIInChI=1S/C17H21N3O2/c1-12(18)14-5-7-15(8-6-14)20-17(21)19-11-13-3-9-16(22-2)10-4-13/h3-10,12H,11,18H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyCDZZMCSFJFMKJH-LBPRGKRZSA-N
MW299.37 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea

1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 156824997) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID156824997
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc([C@H](C)N)cc2)cc1
InChIInChI=1S/C17H21N3O2/c1-12(18)14-5-7-15(8-6-14)20-17(21)19-11-13-3-9-16(22-2)10-4-13/h3-10,12H,11,18H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyCDZZMCSFJFMKJH-LBPRGKRZSA-N
XLogP3.04
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407
N-[(4-methoxyphenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide
CID 108947063
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-[4-[3-[hydroxy(methyl)amino]propyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156825173
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
1-[4-(1-aminoethyl)phenyl]-3-[(3-bromophenyl)methyl]urea
CID 61414360
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea (CID 156824997) is 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc([C@H](C)N)cc2)cc1.
What is the InChIKey of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is CDZZMCSFJFMKJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(18)14-5-7-15(8-6-14)20-17(21)19-11-13-3-9-16(22-2)10-4-13/h3-10,12H,11,18H2,1-2H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 299.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 156824997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).