(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone

C16H26ClN3O — CID 80550757

IUPAC(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
SMILESCCCn1cc(Cl)cc1C(=O)N1CCC(CNCC)CC1
InChIInChI=1S/C16H26ClN3O/c1-3-7-20-12-14(17)10-15(20)16(21)19-8-5-13(6-9-19)11-18-4-2/h10,12-13,18H,3-9,11H2,1-2H3
InChIKeyNTQLIVQSLAADCT-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.01
Rot. Bonds6

About (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone

(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone (PubChem CID 80550757) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
PubChem CID80550757
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
SMILESCCCn1cc(Cl)cc1C(=O)N1CCC(CNCC)CC1
InChIInChI=1S/C16H26ClN3O/c1-3-7-20-12-14(17)10-15(20)16(21)19-8-5-13(6-9-19)11-18-4-2/h10,12-13,18H,3-9,11H2,1-2H3
InChIKeyNTQLIVQSLAADCT-UHFFFAOYSA-N
XLogP3.01
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-propylpyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 113281905
(4-chloro-1-propylpyrrol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291483
1-(4-chloro-1-propylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032165
(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone
CID 43639746
(2,5-dichlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551581
(4-bromo-1-propylpyrrol-2-yl)-(4-ethylpiperidin-1-yl)methanone
CID 54877993
2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680977
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
(4-chloro-1-propylpyrrol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785689
2-[1-(4-bromo-1-propylpyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 60956321
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
(2,5-dimethylpyrazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647002

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone (CID 80550757) is (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone is CCCn1cc(Cl)cc1C(=O)N1CCC(CNCC)CC1.
What is the InChIKey of (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is NTQLIVQSLAADCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-3-7-20-12-14(17)10-15(20)16(21)19-8-5-13(6-9-19)11-18-4-2/h10,12-13,18H,3-9,11H2,1-2H3.
What are the key properties of (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 311.86 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80550757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).