1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea

C21H29N5O2 — CID 72841785

IUPAC1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
SMILESCc1nc(Cc2ccc(NC(=O)N(CC3CCC3)CC3CCCO3)cc2)n[nH]1
InChIInChI=1S/C21H29N5O2/c1-15-22-20(25-24-15)12-16-7-9-18(10-8-16)23-21(27)26(13-17-4-2-5-17)14-19-6-3-11-28-19/h7-10,17,19H,2-6,11-14H2,1H3,(H,23,27)(H,22,24,25)
InChIKeySKUUWOFWMJBFLU-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.52
Rot. Bonds7

About 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea

1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 72841785) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID72841785
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
SMILESCc1nc(Cc2ccc(NC(=O)N(CC3CCC3)CC3CCCO3)cc2)n[nH]1
InChIInChI=1S/C21H29N5O2/c1-15-22-20(25-24-15)12-16-7-9-18(10-8-16)23-21(27)26(13-17-4-2-5-17)14-19-6-3-11-28-19/h7-10,17,19H,2-6,11-14H2,1H3,(H,23,27)(H,22,24,25)
InChIKeySKUUWOFWMJBFLU-UHFFFAOYSA-N
XLogP3.52
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-bis[[(2R)-oxolan-2-yl]methyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 52520502
1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea
CID 72937240
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
4-chloro-N-(cyclobutylmethyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 126436261
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437781
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 72872389
1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437076
(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 125161346
N-(cyclobutylmethyl)-3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 118792637
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462490
1-[2-(dimethylamino)ethyl]-3-(4-methyl-2-oxo-1H-quinolin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97451974

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea (CID 72841785) is 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea is Cc1nc(Cc2ccc(NC(=O)N(CC3CCC3)CC3CCCO3)cc2)n[nH]1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is SKUUWOFWMJBFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-22-20(25-24-15)12-16-7-9-18(10-8-16)23-21(27)26(13-17-4-2-5-17)14-19-6-3-11-28-19/h7-10,17,19H,2-6,11-14H2,1H3,(H,23,27)(H,22,24,25).
What are the key properties of 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea?
1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 383.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 72841785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).