(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H17IN2O — CID 60628706

IUPAC(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C13H17IN2O/c1-15-7-2-8-16(10-9-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyQKPWNPIXRQRLML-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.07
Rot. Bonds1

About (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 60628706) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID60628706
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C13H17IN2O/c1-15-7-2-8-16(10-9-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyQKPWNPIXRQRLML-UHFFFAOYSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 136575619
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843
N-ethyl-4-(4-iodobenzoyl)piperazine-1-carboxamide
CID 60698551
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973
4-(4-iodobenzoyl)piperazine-1-carbaldehyde
CID 875264
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 60628706) is (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QKPWNPIXRQRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-15-7-2-8-16(10-9-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 344.20 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 60628706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).