N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide

C20H31ClN4O3 — CID 15840963

IUPACN-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCNC(C)=O)C1
InChIInChI=1S/C20H31ClN4O3/c1-14(26)23-7-4-3-5-8-25-9-6-15(13-25)12-24-20(27)16-10-17(21)18(22)11-19(16)28-2/h10-11,15H,3-9,12-13,22H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyRQZAIRNFYMAVIV-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.29
Rot. Bonds10

About N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide

N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide (PubChem CID 15840963) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
PubChem CID15840963
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC NameN-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCNC(C)=O)C1
InChIInChI=1S/C20H31ClN4O3/c1-14(26)23-7-4-3-5-8-25-9-6-15(13-25)12-24-20(27)16-10-17(21)18(22)11-19(16)28-2/h10-11,15H,3-9,12-13,22H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyRQZAIRNFYMAVIV-UHFFFAOYSA-N
XLogP2.29
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
CID 54547589
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
CID 54217784
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
CID 54330977
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
CID 59280146
CID 59280146
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54288772

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide (CID 15840963) is N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCNC(C)=O)C1.
What is the InChIKey of N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
The InChIKey is RQZAIRNFYMAVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-14(26)23-7-4-3-5-8-25-9-6-15(13-25)12-24-20(27)16-10-17(21)18(22)11-19(16)28-2/h10-11,15H,3-9,12-13,22H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide?
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide has a molecular weight of 410.95 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 15840963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).