2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride

C20H21Cl2N3O3 — CID 87790481

IUPAC2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESC=C(C(=O)NO)c1ccc(N[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cc1.Cl
InChIInChI=1S/C20H20ClN3O3.ClH/c1-13(19(25)23-27)14-4-8-17(9-5-14)22-18-10-11-24(12-18)20(26)15-2-6-16(21)7-3-15;/h2-9,18,22,27H,1,10-12H2,(H,23,25);1H/t18-;/m1./s1
InChIKeyRBIPCLDOLWJAIM-GMUIIQOCSA-N
MW422.31 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride

2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 87790481) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID87790481
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESC=C(C(=O)NO)c1ccc(N[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cc1.Cl
InChIInChI=1S/C20H20ClN3O3.ClH/c1-13(19(25)23-27)14-4-8-17(9-5-14)22-18-10-11-24(12-18)20(26)15-2-6-16(21)7-3-15;/h2-9,18,22,27H,1,10-12H2,(H,23,25);1H/t18-;/m1./s1
InChIKeyRBIPCLDOLWJAIM-GMUIIQOCSA-N
XLogP3.61
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
CID 162690060
(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87636752
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
[1-(4-chlorobenzoyl)piperidin-4-yl]carbamic acid
CID 154188443
(4-chlorophenyl)-[4-[3-(hydroxymethyl)anilino]piperidin-1-yl]methanone
CID 100693749
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
CID 153314230
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 87790481) is 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride is C=C(C(=O)NO)c1ccc(N[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cc1.Cl.
What is the InChIKey of 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is RBIPCLDOLWJAIM-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H20ClN3O3.ClH/c1-13(19(25)23-27)14-4-8-17(9-5-14)22-18-10-11-24(12-18)20(26)15-2-6-16(21)7-3-15;/h2-9,18,22,27H,1,10-12H2,(H,23,25);1H/t18-;/m1./s1.
What are the key properties of 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 422.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 87790481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).