1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one

C17H28N4O2 — CID 95337939

IUPAC1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
SMILESCn1ccnc1CN1CCCN(C(=O)CC[C@H]2CCCO2)CC1
InChIInChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)14-20-8-3-9-21(12-11-20)17(22)6-5-15-4-2-13-23-15/h7,10,15H,2-6,8-9,11-14H2,1H3/t15-/m1/s1
InChIKeyUJEFTVCHHQNASE-OAHLLOKOSA-N
MW320.44 g/mol
LogP1.41
Rot. Bonds5

About 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one

1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one (PubChem CID 95337939) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
PubChem CID95337939
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
SMILESCn1ccnc1CN1CCCN(C(=O)CC[C@H]2CCCO2)CC1
InChIInChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)14-20-8-3-9-21(12-11-20)17(22)6-5-15-4-2-13-23-15/h7,10,15H,2-6,8-9,11-14H2,1H3/t15-/m1/s1
InChIKeyUJEFTVCHHQNASE-OAHLLOKOSA-N
XLogP1.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
CID 91840823
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 119064859
1-(1-methylimidazol-2-yl)-5-(oxolan-2-yl)pentan-3-one
CID 115811846
(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 95280712
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 129334404
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155054
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2R)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155055
1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95338418
N-[1-hydroxy-2-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 3737847
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 97451310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one (CID 95337939) is 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one is Cn1ccnc1CN1CCCN(C(=O)CC[C@H]2CCCO2)CC1.
What is the InChIKey of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The InChIKey is UJEFTVCHHQNASE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)14-20-8-3-9-21(12-11-20)17(22)6-5-15-4-2-13-23-15/h7,10,15H,2-6,8-9,11-14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 95337939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).