(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide

C20H29N3O2 — CID 75407410

IUPAC(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide
SMILESCN1CCCN(C(=O)c2ccccc2NC(=O)/C=C/C(C)(C)C)CC1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)11-10-18(24)21-17-9-6-5-8-16(17)19(25)23-13-7-12-22(4)14-15-23/h5-6,8-11H,7,12-15H2,1-4H3,(H,21,24)/b11-10+
InChIKeyAVWFGVHVWSAIQB-ZHACJKMWSA-N
MW343.47 g/mol
LogP3.01
Rot. Bonds3

About (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide

(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide (PubChem CID 75407410) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide
PubChem CID75407410
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide
SMILESCN1CCCN(C(=O)c2ccccc2NC(=O)/C=C/C(C)(C)C)CC1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)11-10-18(24)21-17-9-6-5-8-16(17)19(25)23-13-7-12-22(4)14-15-23/h5-6,8-11H,7,12-15H2,1-4H3,(H,21,24)/b11-10+
InChIKeyAVWFGVHVWSAIQB-ZHACJKMWSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6234930
(E)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234926
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 47047817
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4943642
(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6234393
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
1-methyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 99817673
N-[2-(azepane-1-carbonyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 99970642
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816
1-cyclohexyl-3-[2-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 4943688
3-(4-methoxyphenyl)-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
CID 60562474

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide?
The IUPAC name of (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide (CID 75407410) is (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide.
What is the SMILES notation for (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide?
The canonical SMILES for (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide is CN1CCCN(C(=O)c2ccccc2NC(=O)/C=C/C(C)(C)C)CC1.
What is the InChIKey of (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide?
The InChIKey is AVWFGVHVWSAIQB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-20(2,3)11-10-18(24)21-17-9-6-5-8-16(17)19(25)23-13-7-12-22(4)14-15-23/h5-6,8-11H,7,12-15H2,1-4H3,(H,21,24)/b11-10+.
What are the key properties of (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide?
(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide has a molecular weight of 343.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide is sourced from PubChem (CID 75407410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).