N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide

C37H42FN5O3 — CID 175106109

IUPACN-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
SMILESCCOc1c(-c2ccccc2)ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)CC2CC)c1C(=O)NCCN
InChIInChI=1S/C37H42FN5O3/c1-3-29-24-42(37(45)31-15-14-28(38)22-32(31)27-12-10-25(23-40)11-13-27)20-21-43(29)33-17-16-30(26-8-6-5-7-9-26)35(46-4-2)34(33)36(44)41-19-18-39/h5-17,22,29H,3-4,18-21,23-24,39-40H2,1-2H3,(H,41,44)
InChIKeyKRYQJJOFIKSCEB-UHFFFAOYSA-N
MW623.77 g/mol
LogP5.45
Rot. Bonds11

About N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide

N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide (PubChem CID 175106109) has the molecular formula C37H42FN5O3 and a molecular weight of 623.77 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
PubChem CID175106109
Molecular FormulaC37H42FN5O3
Molecular Weight623.77 g/mol
Exact Mass623.33
IUPAC NameN-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
SMILESCCOc1c(-c2ccccc2)ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)CC2CC)c1C(=O)NCCN
InChIInChI=1S/C37H42FN5O3/c1-3-29-24-42(37(45)31-15-14-28(38)22-32(31)27-12-10-25(23-40)11-13-27)20-21-43(29)33-17-16-30(26-8-6-5-7-9-26)35(46-4-2)34(33)36(44)41-19-18-39/h5-17,22,29H,3-4,18-21,23-24,39-40H2,1-2H3,(H,41,44)
InChIKeyKRYQJJOFIKSCEB-UHFFFAOYSA-N
XLogP5.45
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
CID 175107956
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361385
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 146361611
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide
CID 146361603
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(2-methoxy-4-methylbenzoyl)piperazin-1-yl]benzamide
CID 146361508
azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
CID 175100297
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361676
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
CID 146361512

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
The IUPAC name of N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide (CID 175106109) is N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide is CCOc1c(-c2ccccc2)ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)CC2CC)c1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
The InChIKey is KRYQJJOFIKSCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O3/c1-3-29-24-42(37(45)31-15-14-28(38)22-32(31)27-12-10-25(23-40)11-13-27)20-21-43(29)33-17-16-30(26-8-6-5-7-9-26)35(46-4-2)34(33)36(44)41-19-18-39/h5-17,22,29H,3-4,18-21,23-24,39-40H2,1-2H3,(H,41,44).
What are the key properties of N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide has a molecular weight of 623.77 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide is sourced from PubChem (CID 175106109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).