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

C21H29N3O3 — CID 30124564

IUPAC(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)NC[C@H](c2ccco2)N2CCCC2)cc1
InChIInChI=1S/C21H29N3O3/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)/t16-,19+/m0/s1
InChIKeyXBFRKSWTSNOFLX-QFBILLFUSA-N
MW371.48 g/mol
LogP3.43
Rot. Bonds9

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

(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide (PubChem CID 30124564) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide
PubChem CID30124564
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)NC[C@H](c2ccco2)N2CCCC2)cc1
InChIInChI=1S/C21H29N3O3/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)/t16-,19+/m0/s1
InChIKeyXBFRKSWTSNOFLX-QFBILLFUSA-N
XLogP3.43
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]butanamide
CID 17463704
(2R)-N-(4-fluorophenyl)-2-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]propanamide
CID 9114901
2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]propanoic acid
CID 66174492
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]pentan-2-amine
CID 43202553
(2S)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 18161398
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 7163067
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 16810000
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 7163085
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-methoxybenzamide
CID 112503347
[(1R)-1-(furan-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 8918132
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide?
The IUPAC name of (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide (CID 30124564) is (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide is COc1ccc(NC(=O)C[C@H](C)NC[C@H](c2ccco2)N2CCCC2)cc1.
What is the InChIKey of (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide?
The InChIKey is XBFRKSWTSNOFLX-QFBILLFUSA-N. The full InChI is InChI=1S/C21H29N3O3/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)/t16-,19+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide?
(3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide has a molecular weight of 371.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 30124564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).