2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene

C29H40Cl2N4O5 — CID 143112420

IUPAC2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene
SMILESC=C(C)C.CCOC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.Cc1cc(Cl)c(O)c(Cl)c1.NC=O
InChIInChI=1S/C17H23N3O3.C7H6Cl2O.C4H8.CH3NO/c1-2-23-17(22)19-10-8-14(9-11-19)20-12-7-13-5-3-4-6-15(13)18-16(20)21;1-4-2-5(8)7(10)6(9)3-4;1-4(2)3;2-1-3/h3-6,14H,2,7-12H2,1H3,(H,18,21);2-3,10H,1H3;1H2,2-3H3;1H,(H2,2,3)
InChIKeyVTNXAMSAIXMRFS-UHFFFAOYSA-N
MW595.57 g/mol
LogP6.39
Rot. Bonds2

About 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene

2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene (PubChem CID 143112420) has the molecular formula C29H40Cl2N4O5 and a molecular weight of 595.57 g/mol. Its IUPAC name is 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene.

Molecular Properties

Compound Name2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene
PubChem CID143112420
Molecular FormulaC29H40Cl2N4O5
Molecular Weight595.57 g/mol
Exact Mass594.24
IUPAC Name2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene
SMILESC=C(C)C.CCOC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.Cc1cc(Cl)c(O)c(Cl)c1.NC=O
InChIInChI=1S/C17H23N3O3.C7H6Cl2O.C4H8.CH3NO/c1-2-23-17(22)19-10-8-14(9-11-19)20-12-7-13-5-3-4-6-15(13)18-16(20)21;1-4-2-5(8)7(10)6(9)3-4;1-4(2)3;2-1-3/h3-6,14H,2,7-12H2,1H3,(H,18,21);2-3,10H,1H3;1H2,2-3H3;1H,(H2,2,3)
InChIKeyVTNXAMSAIXMRFS-UHFFFAOYSA-N
XLogP6.39
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene?
The IUPAC name of 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene (CID 143112420) is 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene.
What is the SMILES notation for 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene?
The canonical SMILES for 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene is C=C(C)C.CCOC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.Cc1cc(Cl)c(O)c(Cl)c1.NC=O.
What is the InChIKey of 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene?
The InChIKey is VTNXAMSAIXMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.C7H6Cl2O.C4H8.CH3NO/c1-2-23-17(22)19-10-8-14(9-11-19)20-12-7-13-5-3-4-6-15(13)18-16(20)21;1-4-2-5(8)7(10)6(9)3-4;1-4(2)3;2-1-3/h3-6,14H,2,7-12H2,1H3,(H,18,21);2-3,10H,1H3;1H2,2-3H3;1H,(H2,2,3).
What are the key properties of 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene?
2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene has a molecular weight of 595.57 g/mol, XLogP of 6.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene is sourced from PubChem (CID 143112420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).