1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide

C20H24N6O3 — CID 53121044

IUPAC1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)NCCn2nnc3cc(C(=O)N(C)C)ccc32)c1
InChIInChI=1S/C20H24N6O3/c1-25(2)19(27)15-7-8-18-17(12-15)23-24-26(18)10-9-21-20(28)22-13-14-5-4-6-16(11-14)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,22,28)
InChIKeyPGXNOFGVZCPYJA-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.64
Rot. Bonds7

About 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide

1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide (PubChem CID 53121044) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
PubChem CID53121044
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)NCCn2nnc3cc(C(=O)N(C)C)ccc32)c1
InChIInChI=1S/C20H24N6O3/c1-25(2)19(27)15-7-8-18-17(12-15)23-24-26(18)10-9-21-20(28)22-13-14-5-4-6-16(11-14)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,22,28)
InChIKeyPGXNOFGVZCPYJA-UHFFFAOYSA-N
XLogP1.64
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
CID 53121048
1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110881
1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
CID 53111369
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
CID 38270007
1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 39021866
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111392
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121118
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide (CID 53121044) is 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide is COc1cccc(CNC(=O)NCCn2nnc3cc(C(=O)N(C)C)ccc32)c1.
What is the InChIKey of 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
The InChIKey is PGXNOFGVZCPYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-25(2)19(27)15-7-8-18-17(12-15)23-24-26(18)10-9-21-20(28)22-13-14-5-4-6-16(11-14)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,22,28).
What are the key properties of 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53121044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).