4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol

C16H30N4O — CID 56901348

IUPAC4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol
SMILESCCCn1ccnc1CN1CCCC(O)(CN(C)C)CC1
InChIInChI=1S/C16H30N4O/c1-4-9-20-12-8-17-15(20)13-19-10-5-6-16(21,7-11-19)14-18(2)3/h8,12,21H,4-7,9-11,13-14H2,1-3H3
InChIKeyXWRIMQIRYIMFAM-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.57
Rot. Bonds6

About 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol

4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol (PubChem CID 56901348) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol
PubChem CID56901348
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol
SMILESCCCn1ccnc1CN1CCCC(O)(CN(C)C)CC1
InChIInChI=1S/C16H30N4O/c1-4-9-20-12-8-17-15(20)13-19-10-5-6-16(21,7-11-19)14-18(2)3/h8,12,21H,4-7,9-11,13-14H2,1-3H3
InChIKeyXWRIMQIRYIMFAM-UHFFFAOYSA-N
XLogP1.57
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol?
The IUPAC name of 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol (CID 56901348) is 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol is CCCn1ccnc1CN1CCCC(O)(CN(C)C)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol?
The InChIKey is XWRIMQIRYIMFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-4-9-20-12-8-17-15(20)13-19-10-5-6-16(21,7-11-19)14-18(2)3/h8,12,21H,4-7,9-11,13-14H2,1-3H3.
What are the key properties of 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol?
4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol has a molecular weight of 294.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]azepan-4-ol is sourced from PubChem (CID 56901348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).