1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea

C30H32N2O3 — CID 42708381

IUPAC1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C30H32N2O3/c1-4-22(2)32(30(33)31-27-16-10-14-25-13-8-9-15-26(25)27)20-24-17-18-28(29(19-24)34-3)35-21-23-11-6-5-7-12-23/h5-19,22H,4,20-21H2,1-3H3,(H,31,33)
InChIKeyYWEJAIUCGWCZKV-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.26
Rot. Bonds9

About 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea

1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea (PubChem CID 42708381) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
PubChem CID42708381
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C30H32N2O3/c1-4-22(2)32(30(33)31-27-16-10-14-25-13-8-9-15-26(25)27)20-24-17-18-28(29(19-24)34-3)35-21-23-11-6-5-7-12-23/h5-19,22H,4,20-21H2,1-3H3,(H,31,33)
InChIKeyYWEJAIUCGWCZKV-UHFFFAOYSA-N
XLogP7.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708380
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
N-butan-2-yl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 42704361
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylpropanamide
CID 8798163
N-butan-2-yl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methylbenzamide
CID 42701836
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
3-(4-methoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 3706770
3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968883

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea (CID 42708381) is 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea is CCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea?
The InChIKey is YWEJAIUCGWCZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-4-22(2)32(30(33)31-27-16-10-14-25-13-8-9-15-26(25)27)20-24-17-18-28(29(19-24)34-3)35-21-23-11-6-5-7-12-23/h5-19,22H,4,20-21H2,1-3H3,(H,31,33).
What are the key properties of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea?
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea has a molecular weight of 468.60 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 42708381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).