N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide

C31H33ClN2O3 — CID 22345245

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
InChIKeyPGXYIBJJCLWJST-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.53
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 22345245) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID22345245
Molecular FormulaC31H33ClN2O3
Molecular Weight517.07 g/mol
Exact Mass516.22
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
InChIKeyPGXYIBJJCLWJST-UHFFFAOYSA-N
XLogP6.53
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.53
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-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide (CID 22345245) is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is PGXYIBJJCLWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 517.07 g/mol, XLogP of 6.53, 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-[1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 22345245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).