1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea

C21H31N7O — CID 51124917

IUPAC1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCN(C(C)(C)CNC(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)C1
InChIInChI=1S/C21H31N7O/c1-15-5-4-12-27(13-15)21(2,3)14-22-20(29)23-17-8-6-16(7-9-17)19-24-25-26-28(19)18-10-11-18/h6-9,15,18H,4-5,10-14H2,1-3H3,(H2,22,23,29)
InChIKeyATELXTBDEMIUJG-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea

1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea (PubChem CID 51124917) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea
PubChem CID51124917
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCN(C(C)(C)CNC(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)C1
InChIInChI=1S/C21H31N7O/c1-15-5-4-12-27(13-15)21(2,3)14-22-20(29)23-17-8-6-16(7-9-17)19-24-25-26-28(19)18-10-11-18/h6-9,15,18H,4-5,10-14H2,1-3H3,(H2,22,23,29)
InChIKeyATELXTBDEMIUJG-UHFFFAOYSA-N
XLogP3.31
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea with MolForge

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Related Compounds

3-methyl-N-[4-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamoylamino]phenyl]butanamide
CID 51124918
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]propanamide
CID 60724572
tert-butyl N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]carbamate
CID 65142786
1-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(4-methylphenyl)urea
CID 95765182
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-1-propanoylpiperidine-3-carboxamide
CID 55811341
2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-1-(3-methylpiperidin-1-yl)ethanone
CID 134020158
2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 39998898
2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51934098
2-cyclopentyl-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 87035105
(E)-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]but-2-enamide
CID 112725246
2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-N-(4-methylcyclohexyl)acetamide
CID 55565410
N-(cyclohexylmethyl)-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide
CID 39998915

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea (CID 51124917) is 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea is CC1CCCN(C(C)(C)CNC(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)C1.
What is the InChIKey of 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea?
The InChIKey is ATELXTBDEMIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-15-5-4-12-27(13-15)21(2,3)14-22-20(29)23-17-8-6-16(7-9-17)19-24-25-26-28(19)18-10-11-18/h6-9,15,18H,4-5,10-14H2,1-3H3,(H2,22,23,29).
What are the key properties of 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea?
1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea has a molecular weight of 397.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 51124917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).