N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C18H31N5O2 — CID 127245439

IUPACN,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2nccn2C)CCN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O2/c1-20(2)18(24)15-12-22(14-17-19-6-7-21(17)3)8-9-23(13-15)16-4-10-25-11-5-16/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyJPTHHSXWVXSKRU-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.42
Rot. Bonds4

About N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 127245439) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID127245439
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2nccn2C)CCN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O2/c1-20(2)18(24)15-12-22(14-17-19-6-7-21(17)3)8-9-23(13-15)16-4-10-25-11-5-16/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyJPTHHSXWVXSKRU-UHFFFAOYSA-N
XLogP0.42
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

(6R)-N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 124970181
1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
CID 127245462
9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 131658712
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
(6R)-N,N-dimethyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124943585
1-methyl-2-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]imidazole
CID 95841791
[(3S)-1-cyclopentylpiperidin-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97202242
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127247967
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 110258642
1-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968218
(6R)-N,N-dimethyl-1-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 95804991

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 127245439) is N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CN(C)C(=O)C1CN(Cc2nccn2C)CCN(C2CCOCC2)C1.
What is the InChIKey of N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is JPTHHSXWVXSKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-20(2)18(24)15-12-22(14-17-19-6-7-21(17)3)8-9-23(13-15)16-4-10-25-11-5-16/h6-7,15-16H,4-5,8-14H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).