N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide

C22H22ClN3O3 — CID 60524707

IUPACN-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cccc(NC(=O)N2CCCC2)c1)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C22H22ClN3O3/c23-18-6-7-20-16(12-18)11-17(14-29-20)21(27)24-13-15-4-3-5-19(10-15)25-22(28)26-8-1-2-9-26/h3-7,10-12H,1-2,8-9,13-14H2,(H,24,27)(H,25,28)
InChIKeyBLAQMSPQZYHGMA-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.06
Rot. Bonds4

About N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 60524707) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID60524707
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cccc(NC(=O)N2CCCC2)c1)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C22H22ClN3O3/c23-18-6-7-20-16(12-18)11-17(14-29-20)21(27)24-13-15-4-3-5-19(10-15)25-22(28)26-8-1-2-9-26/h3-7,10-12H,1-2,8-9,13-14H2,(H,24,27)(H,25,28)
InChIKeyBLAQMSPQZYHGMA-UHFFFAOYSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[(3-chlorophenyl)methyl]-2H-chromene-3-carboxamide
CID 22578485
N-[3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524787
N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
N-[3-[[(4-cyclohexylbenzoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 52690341
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
N-[3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 52690342
N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 51965397
N-[(4-chlorophenyl)methyl]-6-methoxy-2H-chromene-3-carboxamide
CID 1478817
N-(2-bromoprop-2-enyl)-6-chloro-2H-chromene-3-carboxamide
CID 115594500
N-[3-[[(2-ethoxybenzoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060191
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 60524707) is N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide is O=C(NCc1cccc(NC(=O)N2CCCC2)c1)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is BLAQMSPQZYHGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-18-6-7-20-16(12-18)11-17(14-29-20)21(27)24-13-15-4-3-5-19(10-15)25-22(28)26-8-1-2-9-26/h3-7,10-12H,1-2,8-9,13-14H2,(H,24,27)(H,25,28).
What are the key properties of N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-chloro-2H-chromene-3-carbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 60524707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).