4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C29H38N4O4 — CID 155168459

IUPAC4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(/C=C/C(=O)NCCCCCC(=O)NO)ccc32)cc1
InChIInChI=1S/C29H38N4O4/c1-3-33(4-2)24-14-11-22(12-15-24)29(36)31-26-17-13-23-20-21(9-16-25(23)26)10-18-27(34)30-19-7-5-6-8-28(35)32-37/h9-12,14-16,18,20,26,37H,3-8,13,17,19H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/b18-10+
InChIKeySUMRYKUBFNXBKY-VCHYOVAHSA-N
MW506.65 g/mol
LogP4.15
Rot. Bonds13

About 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide

4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 155168459) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID155168459
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(/C=C/C(=O)NCCCCCC(=O)NO)ccc32)cc1
InChIInChI=1S/C29H38N4O4/c1-3-33(4-2)24-14-11-22(12-15-24)29(36)31-26-17-13-23-20-21(9-16-25(23)26)10-18-27(34)30-19-7-5-6-8-28(35)32-37/h9-12,14-16,18,20,26,37H,3-8,13,17,19H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/b18-10+
InChIKeySUMRYKUBFNXBKY-VCHYOVAHSA-N
XLogP4.15
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
CID 175185005
(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168323
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
CID 155703832
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid
CID 155168526
ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate
CID 155181468
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium
CID 155703939
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
CID 155181103

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 155168459) is 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide is CCN(CC)c1ccc(C(=O)NC2CCc3cc(/C=C/C(=O)NCCCCCC(=O)NO)ccc32)cc1.
What is the InChIKey of 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is SUMRYKUBFNXBKY-VCHYOVAHSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-3-33(4-2)24-14-11-22(12-15-24)29(36)31-26-17-13-23-20-21(9-16-25(23)26)10-18-27(34)30-19-7-5-6-8-28(35)32-37/h9-12,14-16,18,20,26,37H,3-8,13,17,19H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/b18-10+.
What are the key properties of 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 506.65 g/mol, XLogP of 4.15, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 155168459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).