ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene

C28H43ClN6O2 — CID 143838404

IUPACethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene
SMILESCC.CC1=NNNN1.CCCC/C(=N\C)N(C)/C(=C/Cl)C(=O)OC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C11H19ClN2O2.C2H6N4.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-5-6-7-10(13-2)14(3)9(8-12)11(15)16-4;1-2-3-5-6-4-2;1-2/h2-10H,1H3;8H,5-7H2,1-4H3;5-6H,1H3,(H,3,4);1-2H3/b;9-8+,13-10+;;
InChIKeyUDLMMMHJEGFTPB-PMYNVQHOSA-N
MW531.15 g/mol
LogP6.01
Rot. Bonds6

About ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene

ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene (PubChem CID 143838404) has the molecular formula C28H43ClN6O2 and a molecular weight of 531.15 g/mol. Its IUPAC name is ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Nameethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene
PubChem CID143838404
Molecular FormulaC28H43ClN6O2
Molecular Weight531.15 g/mol
Exact Mass530.31
IUPAC Nameethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene
SMILESCC.CC1=NNNN1.CCCC/C(=N\C)N(C)/C(=C/Cl)C(=O)OC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C11H19ClN2O2.C2H6N4.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-5-6-7-10(13-2)14(3)9(8-12)11(15)16-4;1-2-3-5-6-4-2;1-2/h2-10H,1H3;8H,5-7H2,1-4H3;5-6H,1H3,(H,3,4);1-2H3/b;9-8+,13-10+;;
InChIKeyUDLMMMHJEGFTPB-PMYNVQHOSA-N
XLogP6.01
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.15
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene?
The IUPAC name of ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene (CID 143838404) is ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene.
What is the SMILES notation for ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene?
The canonical SMILES for ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene is CC.CC1=NNNN1.CCCC/C(=N\C)N(C)/C(=C/Cl)C(=O)OC.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene?
The InChIKey is UDLMMMHJEGFTPB-PMYNVQHOSA-N. The full InChI is InChI=1S/C13H12.C11H19ClN2O2.C2H6N4.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-5-6-7-10(13-2)14(3)9(8-12)11(15)16-4;1-2-3-5-6-4-2;1-2/h2-10H,1H3;8H,5-7H2,1-4H3;5-6H,1H3,(H,3,4);1-2H3/b;9-8+,13-10+;;.
What are the key properties of ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene?
ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene has a molecular weight of 531.15 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate;5-methyl-2,3-dihydro-1H-tetrazole;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143838404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).