N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide

C17H22IN5O — CID 3710390

IUPACN-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1CN1CCCN(C(=O)Nc2ccccc2I)CC1
InChIInChI=1S/C17H22IN5O/c1-21-10-7-19-16(21)13-22-8-4-9-23(12-11-22)17(24)20-15-6-3-2-5-14(15)18/h2-3,5-7,10H,4,8-9,11-13H2,1H3,(H,20,24)
InChIKeyWYZDJWXFGXOJLO-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.76
Rot. Bonds3

About N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide

N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 3710390) has the molecular formula C17H22IN5O and a molecular weight of 439.30 g/mol. Its IUPAC name is N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID3710390
Molecular FormulaC17H22IN5O
Molecular Weight439.30 g/mol
Exact Mass439.09
IUPAC NameN-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1CN1CCCN(C(=O)Nc2ccccc2I)CC1
InChIInChI=1S/C17H22IN5O/c1-21-10-7-19-16(21)13-22-8-4-9-23(12-11-22)17(24)20-15-6-3-2-5-14(15)18/h2-3,5-7,10H,4,8-9,11-13H2,1H3,(H,20,24)
InChIKeyWYZDJWXFGXOJLO-UHFFFAOYSA-N
XLogP2.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methylimidazol-2-yl)methyl]-N-quinolin-5-ylpiperazine-1-carboxamide
CID 72853474
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
CID 3854553
N-[1-hydroxy-2-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 3737847
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
4-[(1-methylimidazol-2-yl)methyl]-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
CID 72841424
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
CID 72841656
[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95601956
1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95337939
4-[(1-ethylimidazol-2-yl)methyl]-N-(1,2-thiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 138025789
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11648376

Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 3710390) is N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide is Cn1ccnc1CN1CCCN(C(=O)Nc2ccccc2I)CC1.
What is the InChIKey of N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WYZDJWXFGXOJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN5O/c1-21-10-7-19-16(21)13-22-8-4-9-23(12-11-22)17(24)20-15-6-3-2-5-14(15)18/h2-3,5-7,10H,4,8-9,11-13H2,1H3,(H,20,24).
What are the key properties of N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 439.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3710390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).