N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide

C23H30N4O2 — CID 142931112

IUPACN-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1
InChIInChI=1S/C23H30N4O2/c1-17(28)24-19-7-4-18(5-8-19)6-13-23(29)25-20-9-11-21(12-10-20)27-15-14-22(16-27)26(2)3/h4-13,22-23,25,29H,14-16H2,1-3H3,(H,24,28)/b13-6+
InChIKeySFQNJVRISNFIEB-AWNIVKPZSA-N
MW394.52 g/mol
LogP3.23
Rot. Bonds7

About N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide (PubChem CID 142931112) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide
PubChem CID142931112
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1
InChIInChI=1S/C23H30N4O2/c1-17(28)24-19-7-4-18(5-8-19)6-13-23(29)25-20-9-11-21(12-10-20)27-15-14-22(16-27)26(2)3/h4-13,22-23,25,29H,14-16H2,1-3H3,(H,24,28)/b13-6+
InChIKeySFQNJVRISNFIEB-AWNIVKPZSA-N
XLogP3.23
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.23
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 142931734
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone
CID 142931357
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]-4-formyl-1H-pyrrole-2-carboxamide
CID 142931161
N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
CID 142931129
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide (CID 142931112) is N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(O)Nc2ccc(N3CCC(N(C)C)C3)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide?
The InChIKey is SFQNJVRISNFIEB-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17(28)24-19-7-4-18(5-8-19)6-13-23(29)25-20-9-11-21(12-10-20)27-15-14-22(16-27)26(2)3/h4-13,22-23,25,29H,14-16H2,1-3H3,(H,24,28)/b13-6+.
What are the key properties of N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 142931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).