1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea

C25H32ClN7O — CID 11698698

IUPAC1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(Cl)c3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C25H32ClN7O/c1-3-18-12-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-7-5-10-33(17-20)11-9-19-6-4-8-22(26)13-19/h4,6,8,12-15,20H,3,5,7,9-11,16-17H2,1-2H3,(H2,27,28,34)/t20-/m0/s1
InChIKeyCCBLDBBIQVRKSJ-FQEVSTJZSA-N
MW482.03 g/mol
LogP4.17
Rot. Bonds8

About 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea

1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 11698698) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID11698698
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC Name1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(Cl)c3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C25H32ClN7O/c1-3-18-12-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-7-5-10-33(17-20)11-9-19-6-4-8-22(26)13-19/h4,6,8,12-15,20H,3,5,7,9-11,16-17H2,1-2H3,(H2,27,28,34)/t20-/m0/s1
InChIKeyCCBLDBBIQVRKSJ-FQEVSTJZSA-N
XLogP4.17
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea (CID 11698698) is 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea is CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(Cl)c3)C2)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is CCBLDBBIQVRKSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-3-18-12-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-7-5-10-33(17-20)11-9-19-6-4-8-22(26)13-19/h4,6,8,12-15,20H,3,5,7,9-11,16-17H2,1-2H3,(H2,27,28,34)/t20-/m0/s1.
What are the key properties of 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 482.03 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11698698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).