1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea

C20H35N3O4 — CID 51944228

IUPAC1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1cc(OC)c(OC)c(OC)c1)CC(C)C
InChIInChI=1S/C20H35N3O4/c1-8-23(9-2)16(10-14(3)4)13-21-20(24)22-15-11-17(25-5)19(27-7)18(12-15)26-6/h11-12,14,16H,8-10,13H2,1-7H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyZHDCPLPFGKFIMU-INIZCTEOSA-N
MW381.52 g/mol
LogP3.59
Rot. Bonds11

About 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 51944228) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID51944228
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1cc(OC)c(OC)c(OC)c1)CC(C)C
InChIInChI=1S/C20H35N3O4/c1-8-23(9-2)16(10-14(3)4)13-21-20(24)22-15-11-17(25-5)19(27-7)18(12-15)26-6/h11-12,14,16H,8-10,13H2,1-7H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyZHDCPLPFGKFIMU-INIZCTEOSA-N
XLogP3.59
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(diethylamino)-4-methylpentyl]urea
CID 60569752
1-[2-(diethylamino)-4-methylpentyl]-3-(2-methoxy-4-methylphenyl)urea
CID 60545361
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
2-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 24710340
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea
CID 52590736
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
1-[2-(diethylamino)-4-methylpentyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78887435
N-[2-(diethylamino)-3-phenylpropyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 43067524
3-[[(2S)-butan-2-yl]-methylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 97186150
3-[[(2R)-butan-2-yl]-methylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 97186149

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 51944228) is 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea is CCN(CC)[C@H](CNC(=O)Nc1cc(OC)c(OC)c(OC)c1)CC(C)C.
What is the InChIKey of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is ZHDCPLPFGKFIMU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-8-23(9-2)16(10-14(3)4)13-21-20(24)22-15-11-17(25-5)19(27-7)18(12-15)26-6/h11-12,14,16H,8-10,13H2,1-7H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 381.52 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 51944228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).