N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

C36H41FN6O3 — CID 146361540

IUPACN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C36H41FN6O3/c1-3-28-23-42(36(45)30-13-12-27(37)21-31(30)25-9-7-24(22-39)8-10-25)18-19-43(28)33-14-11-26(20-32(33)34(44)40-17-15-38)29-6-5-16-41-35(29)46-4-2/h5-14,16,20-21,28H,3-4,15,17-19,22-23,38-39H2,1-2H3,(H,40,44)/t28-/m1/s1
InChIKeyYGUYNELENALFKV-MUUNZHRXSA-N
MW624.76 g/mol
LogP4.84
Rot. Bonds11

About N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361540) has the molecular formula C36H41FN6O3 and a molecular weight of 624.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID146361540
Molecular FormulaC36H41FN6O3
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C36H41FN6O3/c1-3-28-23-42(36(45)30-13-12-27(37)21-31(30)25-9-7-24(22-39)8-10-25)18-19-43(28)33-14-11-26(20-32(33)34(44)40-17-15-38)29-6-5-16-41-35(29)46-4-2/h5-14,16,20-21,28H,3-4,15,17-19,22-23,38-39H2,1-2H3,(H,40,44)/t28-/m1/s1
InChIKeyYGUYNELENALFKV-MUUNZHRXSA-N
XLogP4.84
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361540) is N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)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-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-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-ethoxy-3-pyridinyl)benzamide?
The InChIKey is YGUYNELENALFKV-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H41FN6O3/c1-3-28-23-42(36(45)30-13-12-27(37)21-31(30)25-9-7-24(22-39)8-10-25)18-19-43(28)33-14-11-26(20-32(33)34(44)40-17-15-38)29-6-5-16-41-35(29)46-4-2/h5-14,16,20-21,28H,3-4,15,17-19,22-23,38-39H2,1-2H3,(H,40,44)/t28-/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-ethoxy-3-pyridinyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 624.76 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).