1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid

C19H28ClNO4 — CID 156857875

IUPAC1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid
SMILESCN(C=O)C(CC1CCCCC1)C(=O)O.COCc1cccc(Cl)c1
InChIInChI=1S/C11H19NO3.C8H9ClO/c1-12(8-13)10(11(14)15)7-9-5-3-2-4-6-9;1-10-6-7-3-2-4-8(9)5-7/h8-10H,2-7H2,1H3,(H,14,15);2-5H,6H2,1H3
InChIKeyVQBJKBUWHLVMQY-UHFFFAOYSA-N
MW369.89 g/mol
LogP3.98
Rot. Bonds7

About 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid

1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid (PubChem CID 156857875) has the molecular formula C19H28ClNO4 and a molecular weight of 369.89 g/mol. Its IUPAC name is 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid
PubChem CID156857875
Molecular FormulaC19H28ClNO4
Molecular Weight369.89 g/mol
Exact Mass369.17
IUPAC Name1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid
SMILESCN(C=O)C(CC1CCCCC1)C(=O)O.COCc1cccc(Cl)c1
InChIInChI=1S/C11H19NO3.C8H9ClO/c1-12(8-13)10(11(14)15)7-9-5-3-2-4-6-9;1-10-6-7-3-2-4-8(9)5-7/h8-10H,2-7H2,1H3,(H,14,15);2-5H,6H2,1H3
InChIKeyVQBJKBUWHLVMQY-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 156858029
(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
CID 156858027
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748899
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-[ethyl(2-phenylethyl)amino]-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]sulfanylcarbamate
CID 156857980
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156858367
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 166748669
(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748668
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-5-[methyl(2-phenylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156858295

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid?
The IUPAC name of 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid (CID 156857875) is 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid.
What is the SMILES notation for 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid?
The canonical SMILES for 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid is CN(C=O)C(CC1CCCCC1)C(=O)O.COCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid?
The InChIKey is VQBJKBUWHLVMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C8H9ClO/c1-12(8-13)10(11(14)15)7-9-5-3-2-4-6-9;1-10-6-7-3-2-4-8(9)5-7/h8-10H,2-7H2,1H3,(H,14,15);2-5H,6H2,1H3.
What are the key properties of 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid?
1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid has a molecular weight of 369.89 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid is sourced from PubChem (CID 156857875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).