(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

C16H26N4O — CID 137342045

IUPAC(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CCN1CCCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C16H26N4O/c1-16(5-6-16)15(21)20-9-3-8-19(12-13-20)10-4-14-17-7-11-18(14)2/h7,11H,3-6,8-10,12-13H2,1-2H3
InChIKeyXDEBDFVSVIPXLU-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.30
Rot. Bonds4

About (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137342045) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID137342045
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CCN1CCCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C16H26N4O/c1-16(5-6-16)15(21)20-9-3-8-19(12-13-20)10-4-14-17-7-11-18(14)2/h7,11H,3-6,8-10,12-13H2,1-2H3
InChIKeyXDEBDFVSVIPXLU-UHFFFAOYSA-N
XLogP1.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 138386362
1-(1-methylcyclopentyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811706
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606
formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 154919231
(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340057
N'-hydroxy-4-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carboximidamide
CID 107161722
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825954
2-[2-[1-(bromomethyl)cyclopentyl]ethyl]-1-methylimidazole
CID 114532734
(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 137336558

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 137342045) is (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is Cn1ccnc1CCN1CCCN(C(=O)C2(C)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XDEBDFVSVIPXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-16(5-6-16)15(21)20-9-3-8-19(12-13-20)10-4-14-17-7-11-18(14)2/h7,11H,3-6,8-10,12-13H2,1-2H3.
What are the key properties of (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137342045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).