N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide

C20H21BrN2O2 — CID 2177079

IUPACN-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H21BrN2O2/c1-2-3-13-22-20(25)18(14-15-9-11-17(21)12-10-15)23-19(24)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b18-14-
InChIKeyVITXQPFUPONSAH-JXAWBTAJSA-N
MW401.30 g/mol
LogP4.14
Rot. Bonds7

About N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2177079) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2177079
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H21BrN2O2/c1-2-3-13-22-20(25)18(14-15-9-11-17(21)12-10-15)23-19(24)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b18-14-
InChIKeyVITXQPFUPONSAH-JXAWBTAJSA-N
XLogP4.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
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-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2177079) is N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide is CCCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VITXQPFUPONSAH-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-2-3-13-22-20(25)18(14-15-9-11-17(21)12-10-15)23-19(24)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b18-14-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 401.30 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2177079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).