1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide

C18H31N5O2 — CID 118740254

IUPAC1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCCCn1ccnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C18H31N5O2/c1-2-6-22-7-5-20-17(22)14-21-8-9-23(13-15(12-21)18(19)24)16-3-10-25-11-4-16/h5,7,15-16H,2-4,6,8-14H2,1H3,(H2,19,24)
InChIKeySUIUYJQRQNACLX-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.69
Rot. Bonds6

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

1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 118740254) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID118740254
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCCCn1ccnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C18H31N5O2/c1-2-6-22-7-5-20-17(22)14-21-8-9-23(13-15(12-21)18(19)24)16-3-10-25-11-4-16/h5,7,15-16H,2-4,6,8-14H2,1H3,(H2,19,24)
InChIKeySUIUYJQRQNACLX-UHFFFAOYSA-N
XLogP0.69
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]-N-(oxan-4-yl)acetamide
CID 53561047
2-[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(oxan-4-yl)acetamide
CID 53571257
3-Methoxy-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 53613725
2-(2-isopropyl-1H-imidazol-1-yl)-N-(tetrahydro-2H-pyran-4-yl)propanamide
CID 72858484
3-(2-methyl-1H-imidazol-1-yl)-N-[rel-(3R,4S)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]propanamide dihydrochloride
CID 72904742
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
4-(2-methyl-1H-imidazol-1-yl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]butanamide
CID 56901387
1-(Oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
CID 127245462
1-[1-(Oxan-4-ylmethylamino)propan-2-yl]imidazole-2-carboxamide
CID 173084960
N-[1-(azepan-1-yl)propan-2-yl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide
CID 46958431
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(oxan-4-yl)acetamide
CID 53572912
2-[2-(aminomethyl)imidazol-1-yl]-N-(oxan-4-yl)acetamide
CID 55180153

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide (CID 118740254) is 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide is CCCn1ccnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1.
What is the InChIKey of 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is SUIUYJQRQNACLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-2-6-22-7-5-20-17(22)14-21-8-9-23(13-15(12-21)18(19)24)16-3-10-25-11-4-16/h5,7,15-16H,2-4,6,8-14H2,1H3,(H2,19,24).
What are the key properties of 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-[(1-propylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).