N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide

C21H31N5O2 — CID 143211671

IUPACN-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
SMILESC/C(N)=N\C(=O)c1cccc(N2CC[C@H](C(=O)N3CCN(C(C)C)CC3)C2)c1
InChIInChI=1S/C21H31N5O2/c1-15(2)24-9-11-25(12-10-24)21(28)18-7-8-26(14-18)19-6-4-5-17(13-19)20(27)23-16(3)22/h4-6,13,15,18H,7-12,14H2,1-3H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyKAZVXABJKGLSBA-SFHVURJKSA-N
MW385.51 g/mol
LogP1.58
Rot. Bonds4

About N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide

N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide (PubChem CID 143211671) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
PubChem CID143211671
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
SMILESC/C(N)=N\C(=O)c1cccc(N2CC[C@H](C(=O)N3CCN(C(C)C)CC3)C2)c1
InChIInChI=1S/C21H31N5O2/c1-15(2)24-9-11-25(12-10-24)21(28)18-7-8-26(14-18)19-6-4-5-17(13-19)20(27)23-16(3)22/h4-6,13,15,18H,7-12,14H2,1-3H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyKAZVXABJKGLSBA-SFHVURJKSA-N
XLogP1.58
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
CID 143211663
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474
[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 69185358
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
CID 91800711
[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 57463709
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 11257536
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
[4-(4-benzoylanilino)cyclohexyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24900546
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide (CID 143211671) is N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide is C/C(N)=N\C(=O)c1cccc(N2CC[C@H](C(=O)N3CCN(C(C)C)CC3)C2)c1.
What is the InChIKey of N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide?
The InChIKey is KAZVXABJKGLSBA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15(2)24-9-11-25(12-10-24)21(28)18-7-8-26(14-18)19-6-4-5-17(13-19)20(27)23-16(3)22/h4-6,13,15,18H,7-12,14H2,1-3H3,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide?
N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide has a molecular weight of 385.51 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 143211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).