1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide

C19H21FN6O2 — CID 53121048

IUPAC1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nnn2CCNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN6O2/c1-25(2)18(27)14-5-8-17-16(11-14)23-24-26(17)10-9-21-19(28)22-12-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,28)
InChIKeyVNAGYZCMGLEGGN-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.77
Rot. Bonds6

About 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide

1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide (PubChem CID 53121048) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
PubChem CID53121048
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nnn2CCNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN6O2/c1-25(2)18(27)14-5-8-17-16(11-14)23-24-26(17)10-9-21-19(28)22-12-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,28)
InChIKeyVNAGYZCMGLEGGN-UHFFFAOYSA-N
XLogP1.77
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
CID 53121044
N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
CID 53111432
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 20975005
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559
4-[[[(4-fluorobenzoyl)amino]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 87003303
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
1-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 119099509
N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
CID 53051729
6-[(4-fluorophenyl)methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 78956311
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide (CID 53121048) is 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide is CN(C)C(=O)c1ccc2c(c1)nnn2CCNC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
The InChIKey is VNAGYZCMGLEGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-25(2)18(27)14-5-8-17-16(11-14)23-24-26(17)10-9-21-19(28)22-12-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,28).
What are the key properties of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide?
1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53121048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).