N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide

C21H29N3O2S — CID 17463704

IUPACN-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide
SMILESCOc1ccc(NC(=O)CC(C)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-16(14-21(25)23-17-7-9-18(26-2)10-8-17)22-15-19(20-6-5-13-27-20)24-11-3-4-12-24/h5-10,13,16,19,22H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyCEGXHAUTNCZCFV-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.90
Rot. Bonds9

About N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide

N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide (PubChem CID 17463704) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide
PubChem CID17463704
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide
SMILESCOc1ccc(NC(=O)CC(C)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-16(14-21(25)23-17-7-9-18(26-2)10-8-17)22-15-19(20-6-5-13-27-20)24-11-3-4-12-24/h5-10,13,16,19,22H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyCEGXHAUTNCZCFV-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide
CID 30124564
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 35042423
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 35345891
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide
CID 112504783
2-(4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 51179491
N-[4-[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methyl]phenyl]acetamide
CID 47009041
3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984511
(3S)-N-(4-methoxyphenyl)-3-[3-(2-oxoazepan-1-yl)propylamino]butanamide
CID 39966014
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 30717845
N-(4-methoxyphenyl)-3-(thiophen-3-ylmethylamino)butanamide
CID 75382758
4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride
CID 67780498
1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3889508

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide (CID 17463704) is N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide is COc1ccc(NC(=O)CC(C)NCC(c2cccs2)N2CCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide?
The InChIKey is CEGXHAUTNCZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-16(14-21(25)23-17-7-9-18(26-2)10-8-17)22-15-19(20-6-5-13-27-20)24-11-3-4-12-24/h5-10,13,16,19,22H,3-4,11-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide?
N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide has a molecular weight of 387.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide is sourced from PubChem (CID 17463704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).