1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea

C22H30N2O4 — CID 71450413

IUPAC1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccc(O)cc2)cc1OCCCC(C)C
InChIInChI=1S/C22H30N2O4/c1-15(2)6-5-13-28-21-14-18(9-12-20(21)27-4)24-22(26)23-16(3)17-7-10-19(25)11-8-17/h7-12,14-16,25H,5-6,13H2,1-4H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyUOVSVPHAWONIES-INIZCTEOSA-N
MW386.49 g/mol
LogP5.10
Rot. Bonds9

About 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea

1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea (PubChem CID 71450413) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
PubChem CID71450413
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccc(O)cc2)cc1OCCCC(C)C
InChIInChI=1S/C22H30N2O4/c1-15(2)6-5-13-28-21-14-18(9-12-20(21)27-4)24-22(26)23-16(3)17-7-10-19(25)11-8-17/h7-12,14-16,25H,5-6,13H2,1-4H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyUOVSVPHAWONIES-INIZCTEOSA-N
XLogP5.10
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-(3-methoxyphenyl)urea
CID 10298567
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
N-[2-(4-chlorophenyl)ethyl]-N'-(3,4-dimethoxyphenyl)urea
CID 972007
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(4-fluorophenyl)urea
CID 729222
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-ethoxyphenyl)urea
CID 2215009
3-(3,4-dimethoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3236548
1-Cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 844261
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
CID 2309238
(S)-1-(4-methoxy-3-((4-methylpentyl)oxy)phenyl)-3-(1-phenylethyl)urea
CID 57384050

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea (CID 71450413) is 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2ccc(O)cc2)cc1OCCCC(C)C.
What is the InChIKey of 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The InChIKey is UOVSVPHAWONIES-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-15(2)6-5-13-28-21-14-18(9-12-20(21)27-4)24-22(26)23-16(3)17-7-10-19(25)11-8-17/h7-12,14-16,25H,5-6,13H2,1-4H3,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea has a molecular weight of 386.49 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea is sourced from PubChem (CID 71450413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).