N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide

C28H31ClN4O — CID 11598082

IUPACN-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
SMILESCC[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31ClN4O/c1-3-25(32(17-7-16-30)28(34)22-12-10-20(2)11-13-22)27-31-24-18-23(29)14-15-26(24)33(27)19-21-8-5-4-6-9-21/h4-6,8-15,18,25H,3,7,16-17,19,30H2,1-2H3/t25-/m1/s1
InChIKeyPARNBIFQUXKPDM-RUZDIDTESA-N
MW475.04 g/mol
LogP5.99
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide (PubChem CID 11598082) has the molecular formula C28H31ClN4O and a molecular weight of 475.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
PubChem CID11598082
Molecular FormulaC28H31ClN4O
Molecular Weight475.04 g/mol
Exact Mass474.22
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
SMILESCC[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31ClN4O/c1-3-25(32(17-7-16-30)28(34)22-12-10-20(2)11-13-22)27-31-24-18-23(29)14-15-26(24)33(27)19-21-8-5-4-6-9-21/h4-6,8-15,18,25H,3,7,16-17,19,30H2,1-2H3/t25-/m1/s1
InChIKeyPARNBIFQUXKPDM-RUZDIDTESA-N
XLogP5.99
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-ethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11503978
N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide
CID 73007986
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 73031789
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 143056318
N-(3-aminopropyl)-N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 22222315
CID 142972464
CID 142972464
N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide
CID 11685319
N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 73010270
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
CID 54758034

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide (CID 11598082) is N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide is CC[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide?
The InChIKey is PARNBIFQUXKPDM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31ClN4O/c1-3-25(32(17-7-16-30)28(34)22-12-10-20(2)11-13-22)27-31-24-18-23(29)14-15-26(24)33(27)19-21-8-5-4-6-9-21/h4-6,8-15,18,25H,3,7,16-17,19,30H2,1-2H3/t25-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide has a molecular weight of 475.04 g/mol, XLogP of 5.99, 9 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-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 11598082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).