4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide

C12H20ClN3O — CID 113282529

IUPAC4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide
SMILESCCn1cc(Cl)cc1C(=O)NCC(C)CNC
InChIInChI=1S/C12H20ClN3O/c1-4-16-8-10(13)5-11(16)12(17)15-7-9(2)6-14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H,15,17)
InChIKeyPJKKSEWNIBQRGZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.75
Rot. Bonds6

About 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide

4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide (PubChem CID 113282529) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide
PubChem CID113282529
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide
SMILESCCn1cc(Cl)cc1C(=O)NCC(C)CNC
InChIInChI=1S/C12H20ClN3O/c1-4-16-8-10(13)5-11(16)12(17)15-7-9(2)6-14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H,15,17)
InChIKeyPJKKSEWNIBQRGZ-UHFFFAOYSA-N
XLogP1.75
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220669
3-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 81066132
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43639447
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
N-(3-aminopropyl)-4-chloro-1-ethylpyrrole-2-carboxamide
CID 62267384
4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-ethylpyrrole-2-carboxamide
CID 114153098
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethylpyrrole-2-carboxamide
CID 106143135
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
4-bromo-1-ethyl-N-(4-hydroxy-2-methylbutyl)pyrrole-2-carboxamide
CID 66106842
4-chloro-1-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrrole-2-carboxamide
CID 114177451
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide (CID 113282529) is 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide is CCn1cc(Cl)cc1C(=O)NCC(C)CNC.
What is the InChIKey of 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide?
The InChIKey is PJKKSEWNIBQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-16-8-10(13)5-11(16)12(17)15-7-9(2)6-14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H,15,17).
What are the key properties of 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide?
4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 113282529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).