N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide

C33H40N4O — CID 143224834

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESC=Cc1cccc(Cn2c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C)cc3)nc3cc(CC)ccc32)c1
InChIInChI=1S/C33H40N4O/c1-6-25-10-8-11-27(20-25)22-37-30-17-14-26(7-2)21-29(30)35-32(37)31(23(3)4)36(19-9-18-34)33(38)28-15-12-24(5)13-16-28/h6,8,10-17,20-21,23,31H,1,7,9,18-19,22,34H2,2-5H3/t31-/m1/s1
InChIKeyLETPSYQXUUGVTD-WJOKGBTCSA-N
MW508.71 g/mol
LogP6.79
Rot. Bonds11

About N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 143224834) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID143224834
Molecular FormulaC33H40N4O
Molecular Weight508.71 g/mol
Exact Mass508.32
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESC=Cc1cccc(Cn2c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C)cc3)nc3cc(CC)ccc32)c1
InChIInChI=1S/C33H40N4O/c1-6-25-10-8-11-27(20-25)22-37-30-17-14-26(7-2)21-29(30)35-32(37)31(23(3)4)36(19-9-18-34)33(38)28-15-12-24(5)13-16-28/h6,8,10-17,20-21,23,31H,1,7,9,18-19,22,34H2,2-5H3/t31-/m1/s1
InChIKeyLETPSYQXUUGVTD-WJOKGBTCSA-N
XLogP6.79
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 143224834) is N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide is C=Cc1cccc(Cn2c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C)cc3)nc3cc(CC)ccc32)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is LETPSYQXUUGVTD-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40N4O/c1-6-25-10-8-11-27(20-25)22-37-30-17-14-26(7-2)21-29(30)35-32(37)31(23(3)4)36(19-9-18-34)33(38)28-15-12-24(5)13-16-28/h6,8,10-17,20-21,23,31H,1,7,9,18-19,22,34H2,2-5H3/t31-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 508.71 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-ethenylphenyl)methyl]-5-ethylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 143224834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).