1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea

C24H34N2O4 — CID 71450410

IUPAC1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N(CCO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C24H34N2O4/c1-18(2)9-8-16-30-23-17-21(12-13-22(23)29-4)25-24(28)26(14-15-27)19(3)20-10-6-5-7-11-20/h5-7,10-13,17-19,27H,8-9,14-16H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyAQTAHPRLHPDOLM-IBGZPJMESA-N
MW414.55 g/mol
LogP5.10
Rot. Bonds11

About 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea

1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea (PubChem CID 71450410) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
PubChem CID71450410
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N(CCO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C24H34N2O4/c1-18(2)9-8-16-30-23-17-21(12-13-22(23)29-4)25-24(28)26(14-15-27)19(3)20-10-6-5-7-11-20/h5-7,10-13,17-19,27H,8-9,14-16H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyAQTAHPRLHPDOLM-IBGZPJMESA-N
XLogP5.10
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-[4-methyl-3-(4-methylpentoxy)phenyl]-1-(1-phenylethyl)urea
CID 123870244
3-(4-methoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 3706770
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
1-ethyl-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-[(2S)-3-methylbutan-2-yl]urea
CID 95198688
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[phenylcarbamoyl(1-phenylethyl)amino]propanamide
CID 42703210
N-(3,4-dimethoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 54781407
1-(3-methoxypropyl)-3-phenyl-1-(1-pyridin-4-ylethyl)urea
CID 4070233
N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2-methoxypropanamide
CID 112547835
3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
CID 55049598
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 65225450
3-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]butanamide
CID 60837190

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea (CID 71450410) is 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea is COc1ccc(NC(=O)N(CCO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
The InChIKey is AQTAHPRLHPDOLM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N2O4/c1-18(2)9-8-16-30-23-17-21(12-13-22(23)29-4)25-24(28)26(14-15-27)19(3)20-10-6-5-7-11-20/h5-7,10-13,17-19,27H,8-9,14-16H2,1-4H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea has a molecular weight of 414.55 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71450410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).