3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

C19H33N5O — CID 121497078

IUPAC3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
SMILESCN(Cc1n[nH]c2c1CCCC2)C(=O)NCCCN(C)C1CCCC1
InChIInChI=1S/C19H33N5O/c1-23(15-8-3-4-9-15)13-7-12-20-19(25)24(2)14-18-16-10-5-6-11-17(16)21-22-18/h15H,3-14H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyWTKNENOBQNGBFW-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.69
Rot. Bonds7

About 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea (PubChem CID 121497078) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
PubChem CID121497078
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
SMILESCN(Cc1n[nH]c2c1CCCC2)C(=O)NCCCN(C)C1CCCC1
InChIInChI=1S/C19H33N5O/c1-23(15-8-3-4-9-15)13-7-12-20-19(25)24(2)14-18-16-10-5-6-11-17(16)21-22-18/h15H,3-14H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyWTKNENOBQNGBFW-UHFFFAOYSA-N
XLogP2.69
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 72922280
3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 126439991
3-[5-[cyclohexyl(methyl)amino]pentyl]-1,1-dimethylurea
CID 110443807
1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
CID 122570891
N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazine-2-carboxamide
CID 56917601
2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 50967991
3-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 122558422
1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 131906751
3-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-1H-pyrazole-5-carboxamide
CID 64524298
(2R)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125445973
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 26396856
3-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-1-methylurea
CID 115613946

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The IUPAC name of 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea (CID 121497078) is 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea.
What is the SMILES notation for 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The canonical SMILES for 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea is CN(Cc1n[nH]c2c1CCCC2)C(=O)NCCCN(C)C1CCCC1.
What is the InChIKey of 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The InChIKey is WTKNENOBQNGBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-23(15-8-3-4-9-15)13-7-12-20-19(25)24(2)14-18-16-10-5-6-11-17(16)21-22-18/h15H,3-14H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea has a molecular weight of 347.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopentyl(methyl)amino]propyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea is sourced from PubChem (CID 121497078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).