[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone

C21H25ClN2O3 — CID 156606721

IUPAC[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CC(N)C(c3cccc(OC)c3)C2)cc1Cl
InChIInChI=1S/C21H25ClN2O3/c1-3-9-27-20-8-7-15(11-18(20)22)21(25)24-12-17(19(23)13-24)14-5-4-6-16(10-14)26-2/h4-8,10-11,17,19H,3,9,12-13,23H2,1-2H3
InChIKeyHAQTUHRSCNOYRD-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.70
Rot. Bonds6

About [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone

[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone (PubChem CID 156606721) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
PubChem CID156606721
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CC(N)C(c3cccc(OC)c3)C2)cc1Cl
InChIInChI=1S/C21H25ClN2O3/c1-3-9-27-20-8-7-15(11-18(20)22)21(25)24-12-17(19(23)13-24)14-5-4-6-16(10-14)26-2/h4-8,10-11,17,19H,3,9,12-13,23H2,1-2H3
InChIKeyHAQTUHRSCNOYRD-UHFFFAOYSA-N
XLogP3.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 156604303
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132
(3R,4S)-N,N-diethyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93154389

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone?
The IUPAC name of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone (CID 156606721) is [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone.
What is the SMILES notation for [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone?
The canonical SMILES for [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CC(N)C(c3cccc(OC)c3)C2)cc1Cl.
What is the InChIKey of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone?
The InChIKey is HAQTUHRSCNOYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-9-27-20-8-7-15(11-18(20)22)21(25)24-12-17(19(23)13-24)14-5-4-6-16(10-14)26-2/h4-8,10-11,17,19H,3,9,12-13,23H2,1-2H3.
What are the key properties of [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone?
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone has a molecular weight of 388.90 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone is sourced from PubChem (CID 156606721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).