1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea

C17H30N4O2 — CID 111507214

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
SMILESCc1nccn1CCCCNC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C17H30N4O2/c1-15-18-11-13-21(15)12-7-6-10-19-16(22)20-14-17(23)8-4-2-3-5-9-17/h11,13,23H,2-10,12,14H2,1H3,(H2,19,20,22)
InChIKeyWPXSPOPOYSCIJL-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.36
Rot. Bonds7

About 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea

1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea (PubChem CID 111507214) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
PubChem CID111507214
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
SMILESCc1nccn1CCCCNC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C17H30N4O2/c1-15-18-11-13-21(15)12-7-6-10-19-16(22)20-14-17(23)8-4-2-3-5-9-17/h11,13,23H,2-10,12,14H2,1H3,(H2,19,20,22)
InChIKeyWPXSPOPOYSCIJL-UHFFFAOYSA-N
XLogP2.36
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97074746
1-amino-N-[4-(2-methylimidazol-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119892474
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111426906
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 75420265
1-amino-N-[2-(2-methylimidazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119869306
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
CID 111596929
1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea
CID 71990464
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481818
1-ethyl-1-methyl-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 71868078
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea (CID 111507214) is 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea is Cc1nccn1CCCCNC(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
The InChIKey is WPXSPOPOYSCIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-15-18-11-13-21(15)12-7-6-10-19-16(22)20-14-17(23)8-4-2-3-5-9-17/h11,13,23H,2-10,12,14H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea is sourced from PubChem (CID 111507214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).