3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

C29H45N3O3 — CID 42708399

IUPAC3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCCCNC(=O)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(C)CCCN(CC)CC
InChIInChI=1S/C29H45N3O3/c1-6-9-19-30-29(33)32(24(4)14-13-20-31(7-2)8-3)22-26-17-18-27(28(21-26)34-5)35-23-25-15-11-10-12-16-25/h10-12,15-18,21,24H,6-9,13-14,19-20,22-23H2,1-5H3,(H,30,33)
InChIKeyNBYBPSNUAKUQQO-UHFFFAOYSA-N
MW483.70 g/mol
LogP6.10
Rot. Bonds16

About 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 42708399) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
PubChem CID42708399
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCCCNC(=O)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(C)CCCN(CC)CC
InChIInChI=1S/C29H45N3O3/c1-6-9-19-30-29(33)32(24(4)14-13-20-31(7-2)8-3)22-26-17-18-27(28(21-26)34-5)35-23-25-15-11-10-12-16-25/h10-12,15-18,21,24H,6-9,13-14,19-20,22-23H2,1-5H3,(H,30,33)
InChIKeyNBYBPSNUAKUQQO-UHFFFAOYSA-N
XLogP6.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 42704380
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707
N-[5-(diethylamino)pentan-2-yl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 4990608
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708380
N-butyl-2-ethyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexanamide
CID 42705071
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
CID 42708381
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-butyl-2-phenylacetamide
CID 133236926
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 42708399) is 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is CCCCNC(=O)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(C)CCCN(CC)CC.
What is the InChIKey of 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is NBYBPSNUAKUQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-6-9-19-30-29(33)32(24(4)14-13-20-31(7-2)8-3)22-26-17-18-27(28(21-26)34-5)35-23-25-15-11-10-12-16-25/h10-12,15-18,21,24H,6-9,13-14,19-20,22-23H2,1-5H3,(H,30,33).
What are the key properties of 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 483.70 g/mol, XLogP of 6.10, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 42708399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).