4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide

C22H27N5O — CID 142931733

IUPAC4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
SMILES[H]/N=C/C(=C\N)c1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1
InChIInChI=1S/C22H27N5O/c1-26(2)21-11-12-27(15-21)20-9-7-19(8-10-20)25-22(28)17-5-3-16(4-6-17)18(13-23)14-24/h3-10,13-14,21,23H,11-12,15,24H2,1-2H3,(H,25,28)/b18-14+,23-13+
InChIKeyOWQRKQLJGKAHPP-JYNNYDOQSA-N
MW377.49 g/mol
LogP3.03
Rot. Bonds6

About 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide

4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 142931733) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID142931733
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
SMILES[H]/N=C/C(=C\N)c1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1
InChIInChI=1S/C22H27N5O/c1-26(2)21-11-12-27(15-21)20-9-7-19(8-10-20)25-22(28)17-5-3-16(4-6-17)18(13-23)14-24/h3-10,13-14,21,23H,11-12,15,24H2,1-2H3,(H,25,28)/b18-14+,23-13+
InChIKeyOWQRKQLJGKAHPP-JYNNYDOQSA-N
XLogP3.03
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(6-methyl-4,5-dihydropyridazin-3-yl)oxy]benzamide
CID 90751752
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-formyl-1H-pyrrole-2-carboxamide
CID 142931161
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
CID 67147935
3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
CID 91416291

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide (CID 142931733) is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide is [H]/N=C/C(=C\N)c1ccc(C(=O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1.
What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is OWQRKQLJGKAHPP-JYNNYDOQSA-N. The full InChI is InChI=1S/C22H27N5O/c1-26(2)21-11-12-27(15-21)20-9-7-19(8-10-20)25-22(28)17-5-3-16(4-6-17)18(13-23)14-24/h3-10,13-14,21,23H,11-12,15,24H2,1-2H3,(H,25,28)/b18-14+,23-13+.
What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide?
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 377.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 142931733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).