1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea

C22H33N3O3 — CID 142924949

IUPAC1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCCC3CCCC[C@H]32)c(OC)c1
InChIInChI=1S/C22H33N3O3/c1-3-4-13-23-22(27)24-17-11-12-18(20(15-17)28-2)21(26)25-14-7-9-16-8-5-6-10-19(16)25/h11-12,15-16,19H,3-10,13-14H2,1-2H3,(H2,23,24,27)/t16?,19-/m1/s1
InChIKeyQBDZDEACJQRBEP-LRTDYKAYSA-N
MW387.52 g/mol
LogP4.41
Rot. Bonds6

About 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea

1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea (PubChem CID 142924949) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea.

Molecular Properties

Compound Name1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
PubChem CID142924949
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCCC3CCCC[C@H]32)c(OC)c1
InChIInChI=1S/C22H33N3O3/c1-3-4-13-23-22(27)24-17-11-12-18(20(15-17)28-2)21(26)25-14-7-9-16-8-5-6-10-19(16)25/h11-12,15-16,19H,3-10,13-14H2,1-2H3,(H2,23,24,27)/t16?,19-/m1/s1
InChIKeyQBDZDEACJQRBEP-LRTDYKAYSA-N
XLogP4.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-pentylurea
CID 58707707
1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
CID 142925414
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707772
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
CID 112838363
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea?
The IUPAC name of 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea (CID 142924949) is 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea.
What is the SMILES notation for 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea?
The canonical SMILES for 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea is CCCCNC(=O)Nc1ccc(C(=O)N2CCCC3CCCC[C@H]32)c(OC)c1.
What is the InChIKey of 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea?
The InChIKey is QBDZDEACJQRBEP-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-3-4-13-23-22(27)24-17-11-12-18(20(15-17)28-2)21(26)25-14-7-9-16-8-5-6-10-19(16)25/h11-12,15-16,19H,3-10,13-14H2,1-2H3,(H2,23,24,27)/t16?,19-/m1/s1.
What are the key properties of 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea?
1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea has a molecular weight of 387.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea is sourced from PubChem (CID 142924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).