N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide

C37H42FN5O3 — CID 146361597

IUPACN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C37H42FN5O3/c1-3-29-24-42(37(45)31-15-14-28(38)22-32(31)26-11-9-25(23-40)10-12-26)19-20-43(29)34-16-13-27(21-33(34)36(44)41-18-17-39)30-7-5-6-8-35(30)46-4-2/h5-16,21-22,29H,3-4,17-20,23-24,39-40H2,1-2H3,(H,41,44)/t29-/m1/s1
InChIKeyBFGAKSOFBFREEC-GDLZYMKVSA-N
MW623.77 g/mol
LogP5.45
Rot. Bonds11

About N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide

N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide (PubChem CID 146361597) has the molecular formula C37H42FN5O3 and a molecular weight of 623.77 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
PubChem CID146361597
Molecular FormulaC37H42FN5O3
Molecular Weight623.77 g/mol
Exact Mass623.33
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C37H42FN5O3/c1-3-29-24-42(37(45)31-15-14-28(38)22-32(31)26-11-9-25(23-40)10-12-26)19-20-43(29)34-16-13-27(21-33(34)36(44)41-18-17-39)30-7-5-6-8-35(30)46-4-2/h5-16,21-22,29H,3-4,17-20,23-24,39-40H2,1-2H3,(H,41,44)/t29-/m1/s1
InChIKeyBFGAKSOFBFREEC-GDLZYMKVSA-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)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
CID 175106109
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
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)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(2-methoxy-4-methylbenzoyl)piperazin-1-yl]benzamide
CID 146361508
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)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361676
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide
CID 146361603
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
CID 175107956
(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
CID 162009365
2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate
CID 146361532

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide (CID 146361597) is N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide is CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide?
The InChIKey is BFGAKSOFBFREEC-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H42FN5O3/c1-3-29-24-42(37(45)31-15-14-28(38)22-32(31)26-11-9-25(23-40)10-12-26)19-20-43(29)34-16-13-27(21-33(34)36(44)41-18-17-39)30-7-5-6-8-35(30)46-4-2/h5-16,21-22,29H,3-4,17-20,23-24,39-40H2,1-2H3,(H,41,44)/t29-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide 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)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide is sourced from PubChem (CID 146361597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).