1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride

C18H25ClN4O2 — CID 119639329

IUPAC1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2CCC3CCC(C2)N3)c1)NC1CC1
InChIInChI=1S/C18H24N4O2.ClH/c23-17(22-9-8-14-6-7-16(11-22)19-14)12-2-1-3-15(10-12)21-18(24)20-13-4-5-13;/h1-3,10,13-14,16,19H,4-9,11H2,(H2,20,21,24);1H
InChIKeyHHQPXEVRKYPTFP-UHFFFAOYSA-N
MW364.88 g/mol
LogP2.36
Rot. Bonds3

About 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride

1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride (PubChem CID 119639329) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride
PubChem CID119639329
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2CCC3CCC(C2)N3)c1)NC1CC1
InChIInChI=1S/C18H24N4O2.ClH/c23-17(22-9-8-14-6-7-16(11-22)19-14)12-2-1-3-15(10-12)21-18(24)20-13-4-5-13;/h1-3,10,13-14,16,19H,4-9,11H2,(H2,20,21,24);1H
InChIKeyHHQPXEVRKYPTFP-UHFFFAOYSA-N
XLogP2.36
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]cyclopropanecarboxamide
CID 119637482
1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride
CID 120657031
1-[3-(3-benzylazetidine-1-carbonyl)phenyl]-3-cyclopropylurea
CID 136521438
1-cyclopentyl-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 51082716
1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259644
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
(1S,6R)-N-cyclopropyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 97381218
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
1-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-cyclopropylurea
CID 55884104
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride (CID 119639329) is 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride is Cl.O=C(Nc1cccc(C(=O)N2CCC3CCC(C2)N3)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride?
The InChIKey is HHQPXEVRKYPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.ClH/c23-17(22-9-8-14-6-7-16(11-22)19-14)12-2-1-3-15(10-12)21-18(24)20-13-4-5-13;/h1-3,10,13-14,16,19H,4-9,11H2,(H2,20,21,24);1H.
What are the key properties of 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride?
1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride has a molecular weight of 364.88 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 119639329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).