N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

C22H26N4O2 — CID 16672365

IUPACN-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)N[C@H](C)Cn3nnc4cc(C)c(C)cc43)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-14-11-19-20(12-15(14)2)26(25-24-19)13-16(3)23-21(27)22(9-10-22)17-5-7-18(28-4)8-6-17/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,23,27)/t16-/m1/s1
InChIKeyLFSKATRZMVQYEH-MRXNPFEDSA-N
MW378.48 g/mol
LogP3.29
Rot. Bonds6

About N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 16672365) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID16672365
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)N[C@H](C)Cn3nnc4cc(C)c(C)cc43)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-14-11-19-20(12-15(14)2)26(25-24-19)13-16(3)23-21(27)22(9-10-22)17-5-7-18(28-4)8-6-17/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,23,27)/t16-/m1/s1
InChIKeyLFSKATRZMVQYEH-MRXNPFEDSA-N
XLogP3.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 16672365) is N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)N[C@H](C)Cn3nnc4cc(C)c(C)cc43)CC2)cc1.
What is the InChIKey of N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is LFSKATRZMVQYEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-11-19-20(12-15(14)2)26(25-24-19)13-16(3)23-21(27)22(9-10-22)17-5-7-18(28-4)8-6-17/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,23,27)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(5,6-dimethylbenzotriazol-1-yl)propan-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 16672365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).