N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide

C13H17Br2N3O — CID 68996350

IUPACN-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C13H17Br2N3O/c1-17-3-2-4-18(6-5-17)13(19)16-12-8-10(14)7-11(15)9-12/h7-9H,2-6H2,1H3,(H,16,19)
InChIKeyLRRDNYMONXLJIS-UHFFFAOYSA-N
MW391.11 g/mol
LogP3.38
Rot. Bonds1

About N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide

N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 68996350) has the molecular formula C13H17Br2N3O and a molecular weight of 391.11 g/mol. Its IUPAC name is N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID68996350
Molecular FormulaC13H17Br2N3O
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC NameN-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C13H17Br2N3O/c1-17-3-2-4-18(6-5-17)13(19)16-12-8-10(14)7-11(15)9-12/h7-9H,2-6H2,1H3,(H,16,19)
InChIKeyLRRDNYMONXLJIS-UHFFFAOYSA-N
XLogP3.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide
CID 141138542
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518465
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276
N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 72939718
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide
CID 75500148
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide (CID 68996350) is N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is LRRDNYMONXLJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O/c1-17-3-2-4-18(6-5-17)13(19)16-12-8-10(14)7-11(15)9-12/h7-9H,2-6H2,1H3,(H,16,19).
What are the key properties of N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 391.11 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 68996350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).