methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate

C19H26ClN3O4 — CID 47050002

IUPACmethyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)N2CCCC(N3CCCC3)C2)cc1OC
InChIInChI=1S/C19H26ClN3O4/c1-26-17-11-16(15(20)10-14(17)18(24)27-2)21-19(25)23-9-5-6-13(12-23)22-7-3-4-8-22/h10-11,13H,3-9,12H2,1-2H3,(H,21,25)
InChIKeyQRGCBSAZPISRFT-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.23
Rot. Bonds4

About methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate

methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate (PubChem CID 47050002) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
PubChem CID47050002
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Namemethyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)N2CCCC(N3CCCC3)C2)cc1OC
InChIInChI=1S/C19H26ClN3O4/c1-26-17-11-16(15(20)10-14(17)18(24)27-2)21-19(25)23-9-5-6-13(12-23)22-7-3-4-8-22/h10-11,13H,3-9,12H2,1-2H3,(H,21,25)
InChIKeyQRGCBSAZPISRFT-UHFFFAOYSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate with MolForge

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Related Compounds

ethyl (3R)-1-[(2-chloro-5-methoxy-4-methoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94166149
(3R)-N-(5-chloro-2-methoxyphenyl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 25302330
methyl 5-chloro-2-methoxy-4-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 51116489
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
N-(4-chloro-2,5-dimethoxyphenyl)-4-cycloheptylpiperazine-1-carboxamide
CID 113110561
methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
CID 97311590
5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid
CID 114411594
methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate
CID 124606987
(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253562
(3S)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253561
methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
CID 99808497
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate (CID 47050002) is methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate is COC(=O)c1cc(Cl)c(NC(=O)N2CCCC(N3CCCC3)C2)cc1OC.
What is the InChIKey of methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate?
The InChIKey is QRGCBSAZPISRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-26-17-11-16(15(20)10-14(17)18(24)27-2)21-19(25)23-9-5-6-13(12-23)22-7-3-4-8-22/h10-11,13H,3-9,12H2,1-2H3,(H,21,25).
What are the key properties of methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate?
methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate has a molecular weight of 395.89 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 47050002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).