4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide

C18H26ClN3O3 — CID 97444592

IUPAC4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)c(NC(=O)N(C)C[C@H]2CCCCO2)c1
InChIInChI=1S/C18H26ClN3O3/c1-3-9-20-17(23)13-7-8-15(19)16(11-13)21-18(24)22(2)12-14-6-4-5-10-25-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,23)(H,21,24)/t14-/m1/s1
InChIKeyKXKTUCRJRWTQRU-CQSZACIVSA-N
MW367.88 g/mol
LogP3.51
Rot. Bonds6

About 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide

4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide (PubChem CID 97444592) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide
PubChem CID97444592
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)c(NC(=O)N(C)C[C@H]2CCCCO2)c1
InChIInChI=1S/C18H26ClN3O3/c1-3-9-20-17(23)13-7-8-15(19)16(11-13)21-18(24)22(2)12-14-6-4-5-10-25-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,23)(H,21,24)/t14-/m1/s1
InChIKeyKXKTUCRJRWTQRU-CQSZACIVSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichloro-3-methylphenyl)-1-methyl-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125165219
N-[4-chloro-3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]phenyl]-2-methoxyacetamide
CID 118794344
4-[[methyl-[2-(oxan-2-yl)ethyl]carbamoyl]amino]-N-propylbenzamide
CID 118769242
3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 97279208
3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
CID 115589808
3-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86826801
5-amino-2-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430467
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide?
The IUPAC name of 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide (CID 97444592) is 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide.
What is the SMILES notation for 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide?
The canonical SMILES for 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide is CCCNC(=O)c1ccc(Cl)c(NC(=O)N(C)C[C@H]2CCCCO2)c1.
What is the InChIKey of 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide?
The InChIKey is KXKTUCRJRWTQRU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-3-9-20-17(23)13-7-8-15(19)16(11-13)21-18(24)22(2)12-14-6-4-5-10-25-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,23)(H,21,24)/t14-/m1/s1.
What are the key properties of 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide?
4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide has a molecular weight of 367.88 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide is sourced from PubChem (CID 97444592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).