N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide

C26H31Cl2N3O — CID 58649635

IUPACN-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide
SMILESCN(C)CC[C@H](CN(CCCN)C(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H31Cl2N3O/c1-30(2)16-13-21(20-11-12-24(27)25(28)17-20)18-31(15-6-14-29)26(32)23-10-5-8-19-7-3-4-9-22(19)23/h3-5,7-12,17,21H,6,13-16,18,29H2,1-2H3/t21-/m1/s1
InChIKeyWHYDFSJSSZZYTJ-OAQYLSRUSA-N
MW472.46 g/mol
LogP5.67
Rot. Bonds10

About N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide

N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide (PubChem CID 58649635) has the molecular formula C26H31Cl2N3O and a molecular weight of 472.46 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide
PubChem CID58649635
Molecular FormulaC26H31Cl2N3O
Molecular Weight472.46 g/mol
Exact Mass471.18
IUPAC NameN-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide
SMILESCN(C)CC[C@H](CN(CCCN)C(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H31Cl2N3O/c1-30(2)16-13-21(20-11-12-24(27)25(28)17-20)18-31(15-6-14-29)26(32)23-10-5-8-19-7-3-4-9-22(19)23/h3-5,7-12,17,21H,6,13-16,18,29H2,1-2H3/t21-/m1/s1
InChIKeyWHYDFSJSSZZYTJ-OAQYLSRUSA-N
XLogP5.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide (CID 58649635) is N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide is CN(C)CC[C@H](CN(CCCN)C(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide?
The InChIKey is WHYDFSJSSZZYTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31Cl2N3O/c1-30(2)16-13-21(20-11-12-24(27)25(28)17-20)18-31(15-6-14-29)26(32)23-10-5-8-19-7-3-4-9-22(19)23/h3-5,7-12,17,21H,6,13-16,18,29H2,1-2H3/t21-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide?
N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide is sourced from PubChem (CID 58649635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).