1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea

C21H25N7O2 — CID 95347485

IUPAC1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea
SMILESC[C@@H]1CN(Cc2cccc(CNC(=O)Nc3ccc(-n4cnnn4)cc3)c2)CCO1
InChIInChI=1S/C21H25N7O2/c1-16-13-27(9-10-30-16)14-18-4-2-3-17(11-18)12-22-21(29)24-19-5-7-20(8-6-19)28-15-23-25-26-28/h2-8,11,15-16H,9-10,12-14H2,1H3,(H2,22,24,29)/t16-/m1/s1
InChIKeyKVIAOCUXEZAAEQ-MRXNPFEDSA-N
MW407.48 g/mol
LogP2.20
Rot. Bonds6

About 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea

1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea (PubChem CID 95347485) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea
PubChem CID95347485
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea
SMILESC[C@@H]1CN(Cc2cccc(CNC(=O)Nc3ccc(-n4cnnn4)cc3)c2)CCO1
InChIInChI=1S/C21H25N7O2/c1-16-13-27(9-10-30-16)14-18-4-2-3-17(11-18)12-22-21(29)24-19-5-7-20(8-6-19)28-15-23-25-26-28/h2-8,11,15-16H,9-10,12-14H2,1H3,(H2,22,24,29)/t16-/m1/s1
InChIKeyKVIAOCUXEZAAEQ-MRXNPFEDSA-N
XLogP2.20
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea (CID 95347485) is 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea is C[C@@H]1CN(Cc2cccc(CNC(=O)Nc3ccc(-n4cnnn4)cc3)c2)CCO1.
What is the InChIKey of 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea?
The InChIKey is KVIAOCUXEZAAEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-16-13-27(9-10-30-16)14-18-4-2-3-17(11-18)12-22-21(29)24-19-5-7-20(8-6-19)28-15-23-25-26-28/h2-8,11,15-16H,9-10,12-14H2,1H3,(H2,22,24,29)/t16-/m1/s1.
What are the key properties of 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea?
1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea has a molecular weight of 407.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[4-(tetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 95347485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).