N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C20H27N5O — CID 167961614

IUPACN-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCC1CN(C)c2ccccc2CN1C(=O)Nc1cccc(N(C)C)n1
InChIInChI=1S/C20H27N5O/c1-5-16-14-24(4)17-10-7-6-9-15(17)13-25(16)20(26)22-18-11-8-12-19(21-18)23(2)3/h6-12,16H,5,13-14H2,1-4H3,(H,21,22,26)
InChIKeyIBUUJCIUFZAKCA-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.41
Rot. Bonds3

About N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 167961614) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID167961614
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCC1CN(C)c2ccccc2CN1C(=O)Nc1cccc(N(C)C)n1
InChIInChI=1S/C20H27N5O/c1-5-16-14-24(4)17-10-7-6-9-15(17)13-25(16)20(26)22-18-11-8-12-19(21-18)23(2)3/h6-12,16H,5,13-14H2,1-4H3,(H,21,22,26)
InChIKeyIBUUJCIUFZAKCA-UHFFFAOYSA-N
XLogP3.41
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 167961614) is N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCC1CN(C)c2ccccc2CN1C(=O)Nc1cccc(N(C)C)n1.
What is the InChIKey of N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is IBUUJCIUFZAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-5-16-14-24(4)17-10-7-6-9-15(17)13-25(16)20(26)22-18-11-8-12-19(21-18)23(2)3/h6-12,16H,5,13-14H2,1-4H3,(H,21,22,26).
What are the key properties of N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-pyridinyl]-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 167961614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).