N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide

C24H31N3O2 — CID 3648747

IUPACN-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCCCNC(=O)C(=Cc1ccc(N(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-4-5-6-10-17-25-24(29)22(26-23(28)20-11-8-7-9-12-20)18-19-13-15-21(16-14-19)27(2)3/h7-9,11-16,18H,4-6,10,17H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyJUTYUAVUCKKILB-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.22
Rot. Bonds10

About N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3648747) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3648747
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCCCNC(=O)C(=Cc1ccc(N(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-4-5-6-10-17-25-24(29)22(26-23(28)20-11-8-7-9-12-20)18-19-13-15-21(16-14-19)27(2)3/h7-9,11-16,18H,4-6,10,17H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyJUTYUAVUCKKILB-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
(Z)-3-[4-(dimethylamino)phenyl]-2-(3-phenylprop-2-enoylamino)-N-propylprop-2-enamide
CID 155277948
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
4-(dimethylamino)-N-heptylbenzamide
CID 86046283

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 3648747) is N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide is CCCCCCNC(=O)C(=Cc1ccc(N(C)C)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JUTYUAVUCKKILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-5-6-10-17-25-24(29)22(26-23(28)20-11-8-7-9-12-20)18-19-13-15-21(16-14-19)27(2)3/h7-9,11-16,18H,4-6,10,17H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 393.53 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3648747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).