N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine

C34H38F2N6 — CID 59751008

IUPACN'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCN(CCNCc2ccc(F)cc2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C34H38F2N6/c35-30-13-9-27(10-14-30)21-37-17-19-42(20-18-38-22-28-11-15-31(36)16-12-28)25-29-7-5-26(6-8-29)23-39-24-34-40-32-3-1-2-4-33(32)41-34/h1-16,37-39H,17-25H2,(H,40,41)
InChIKeyOHZRYWOKTTXVLX-UHFFFAOYSA-N
MW568.72 g/mol
LogP5.51
Rot. Bonds16

About N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine

N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine (PubChem CID 59751008) has the molecular formula C34H38F2N6 and a molecular weight of 568.72 g/mol. Its IUPAC name is N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
PubChem CID59751008
Molecular FormulaC34H38F2N6
Molecular Weight568.72 g/mol
Exact Mass568.31
IUPAC NameN'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCN(CCNCc2ccc(F)cc2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C34H38F2N6/c35-30-13-9-27(10-14-30)21-37-17-19-42(20-18-38-22-28-11-15-31(36)16-12-28)25-29-7-5-26(6-8-29)23-39-24-34-40-32-3-1-2-4-33(32)41-34/h1-16,37-39H,17-25H2,(H,40,41)
InChIKeyOHZRYWOKTTXVLX-UHFFFAOYSA-N
XLogP5.51
TPSA68.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 59751017
N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11577553
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342
N-(1H-benzimidazol-2-ylmethyl)-1-(2,6-difluorophenyl)methanamine
CID 78911282
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 66526945
3-(1H-benzimidazol-2-yl)-N-[(4-phenylphenyl)methyl]propan-1-amine
CID 66528584
2-(1H-benzimidazol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2393619
4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N,N-diethylaniline
CID 124824368
N-(1H-benzimidazol-2-ylmethyl)-4-[[bis(2-methoxyethyl)amino]methyl]benzamide
CID 59826293
N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
CID 45076351

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine (CID 59751008) is N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine is Fc1ccc(CNCCN(CCNCc2ccc(F)cc2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is OHZRYWOKTTXVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6/c35-30-13-9-27(10-14-30)21-37-17-19-42(20-18-38-22-28-11-15-31(36)16-12-28)25-29-7-5-26(6-8-29)23-39-24-34-40-32-3-1-2-4-33(32)41-34/h1-16,37-39H,17-25H2,(H,40,41).
What are the key properties of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 568.72 g/mol, XLogP of 5.51, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 59751008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).