(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide

C27H41N4O4+ — CID 177002204

IUPAC(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide
SMILESC/C=C(C)\C(NC(=O)C[N+]1(CC(=O)NCc2ccccc2)CCCCCC1)=C(/C)C(=O)NCCO
InChIInChI=1S/C27H40N4O4/c1-4-21(2)26(22(3)27(35)28-14-17-32)30-25(34)20-31(15-10-5-6-11-16-31)19-24(33)29-18-23-12-8-7-9-13-23/h4,7-9,12-13,32H,5-6,10-11,14-20H2,1-3H3,(H2-,28,29,30,33,34,35)/p+1/b21-4-
InChIKeyYVGJTNVBVQCMDW-IGLQUIOVSA-O
MW485.65 g/mol
LogP2.16
Rot. Bonds11

About (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide

(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide (PubChem CID 177002204) has the molecular formula C27H41N4O4+ and a molecular weight of 485.65 g/mol. Its IUPAC name is (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide
PubChem CID177002204
Molecular FormulaC27H41N4O4+
Molecular Weight485.65 g/mol
Exact Mass485.31
IUPAC Name(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide
SMILESC/C=C(C)\C(NC(=O)C[N+]1(CC(=O)NCc2ccccc2)CCCCCC1)=C(/C)C(=O)NCCO
InChIInChI=1S/C27H40N4O4/c1-4-21(2)26(22(3)27(35)28-14-17-32)30-25(34)20-31(15-10-5-6-11-16-31)19-24(33)29-18-23-12-8-7-9-13-23/h4,7-9,12-13,32H,5-6,10-11,14-20H2,1-3H3,(H2-,28,29,30,33,34,35)/p+1/b21-4-
InChIKeyYVGJTNVBVQCMDW-IGLQUIOVSA-O
XLogP2.16
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine
CID 177002206
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992924
N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane
CID 177002199
N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide
CID 177002121
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
N'-benzyl-N-propylpropanediamide
CID 108940601
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
N-benzylazonane-1-carboxamide
CID 130689649
N-benzyl-2-(methoxyamino)acetamide
CID 60702706
N-benzyl-2-isocyanoacetamide;ethane
CID 91010012
N-benzyl-2-(2-phenylethylamino)acetamide
CID 28829660
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide?
The IUPAC name of (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide (CID 177002204) is (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide is C/C=C(C)\C(NC(=O)C[N+]1(CC(=O)NCc2ccccc2)CCCCCC1)=C(/C)C(=O)NCCO.
What is the InChIKey of (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide?
The InChIKey is YVGJTNVBVQCMDW-IGLQUIOVSA-O. The full InChI is InChI=1S/C27H40N4O4/c1-4-21(2)26(22(3)27(35)28-14-17-32)30-25(34)20-31(15-10-5-6-11-16-31)19-24(33)29-18-23-12-8-7-9-13-23/h4,7-9,12-13,32H,5-6,10-11,14-20H2,1-3H3,(H2-,28,29,30,33,34,35)/p+1/b21-4-.
What are the key properties of (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide?
(2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide has a molecular weight of 485.65 g/mol, XLogP of 2.16, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-[[2-[1-[2-(benzylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]-N-(2-hydroxyethyl)-2,4-dimethylhexa-2,4-dienamide is sourced from PubChem (CID 177002204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).