N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide

C30H36N4O2 — CID 73010270

IUPACN-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3cc(C)ccc3n2Cc2cccc(O)c2)C(C)C)cc1
InChIInChI=1S/C30H36N4O2/c1-20(2)28(33(16-6-15-31)30(36)24-12-9-21(3)10-13-24)29-32-26-17-22(4)11-14-27(26)34(29)19-23-7-5-8-25(35)18-23/h5,7-14,17-18,20,28,35H,6,15-16,19,31H2,1-4H3
InChIKeySDZFSYKJPOMMBP-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.60
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 73010270) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID73010270
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3cc(C)ccc3n2Cc2cccc(O)c2)C(C)C)cc1
InChIInChI=1S/C30H36N4O2/c1-20(2)28(33(16-6-15-31)30(36)24-12-9-21(3)10-13-24)29-32-26-17-22(4)11-14-27(26)34(29)19-23-7-5-8-25(35)18-23/h5,7-14,17-18,20,28,35H,6,15-16,19,31H2,1-4H3
InChIKeySDZFSYKJPOMMBP-UHFFFAOYSA-N
XLogP5.60
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 73010270) is N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(C)ccc3n2Cc2cccc(O)c2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is SDZFSYKJPOMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-20(2)28(33(16-6-15-31)30(36)24-12-9-21(3)10-13-24)29-32-26-17-22(4)11-14-27(26)34(29)19-23-7-5-8-25(35)18-23/h5,7-14,17-18,20,28,35H,6,15-16,19,31H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 484.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 73010270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).