N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide

C26H31N3O2 — CID 176501676

IUPACN-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide
SMILESCC(C)N(CCC(N)=O)C(=O)c1ccc2c(-c3ccc(CN(C)C)cc3)cccc2c1
InChIInChI=1S/C26H31N3O2/c1-18(2)29(15-14-25(27)30)26(31)22-12-13-24-21(16-22)6-5-7-23(24)20-10-8-19(9-11-20)17-28(3)4/h5-13,16,18H,14-15,17H2,1-4H3,(H2,27,30)
InChIKeyMESSVTLPUBHEEB-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.29
Rot. Bonds8

About N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide

N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide (PubChem CID 176501676) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide
PubChem CID176501676
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide
SMILESCC(C)N(CCC(N)=O)C(=O)c1ccc2c(-c3ccc(CN(C)C)cc3)cccc2c1
InChIInChI=1S/C26H31N3O2/c1-18(2)29(15-14-25(27)30)26(31)22-12-13-24-21(16-22)6-5-7-23(24)20-10-8-19(9-11-20)17-28(3)4/h5-13,16,18H,14-15,17H2,1-4H3,(H2,27,30)
InChIKeyMESSVTLPUBHEEB-UHFFFAOYSA-N
XLogP4.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide (CID 176501676) is N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide is CC(C)N(CCC(N)=O)C(=O)c1ccc2c(-c3ccc(CN(C)C)cc3)cccc2c1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide?
The InChIKey is MESSVTLPUBHEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18(2)29(15-14-25(27)30)26(31)22-12-13-24-21(16-22)6-5-7-23(24)20-10-8-19(9-11-20)17-28(3)4/h5-13,16,18H,14-15,17H2,1-4H3,(H2,27,30).
What are the key properties of N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide?
N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-5-[4-[(dimethylamino)methyl]phenyl]-N-propan-2-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 176501676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).