N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide

C25H22Cl2N6O2 — CID 42618833

IUPACN-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@H](C/N=C(\N)NC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H22Cl2N6O2/c1-33(13-18(12-31-25(30)32-14-29)15-7-8-20(26)21(27)10-15)24(34)22-19-6-4-3-5-16(19)9-17(11-28)23(22)35-2/h3-10,18H,12-13H2,1-2H3,(H3,30,31,32)/t18-/m0/s1
InChIKeyMEGJXFFUQVMVKK-SFHVURJKSA-N
MW509.40 g/mol
LogP4.27
Rot. Bonds7

About N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide

N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 42618833) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID42618833
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC NameN-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@H](C/N=C(\N)NC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H22Cl2N6O2/c1-33(13-18(12-31-25(30)32-14-29)15-7-8-20(26)21(27)10-15)24(34)22-19-6-4-3-5-16(19)9-17(11-28)23(22)35-2/h3-10,18H,12-13H2,1-2H3,(H3,30,31,32)/t18-/m0/s1
InChIKeyMEGJXFFUQVMVKK-SFHVURJKSA-N
XLogP4.27
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 23018715
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
CID 58649594
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 18372261
N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
CID 59088575
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 58649590
1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150757
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150767
ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate
CID 142150769

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 42618833) is N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@H](C/N=C(\N)NC#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is MEGJXFFUQVMVKK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c1-33(13-18(12-31-25(30)32-14-29)15-7-8-20(26)21(27)10-15)24(34)22-19-6-4-3-5-16(19)9-17(11-28)23(22)35-2/h3-10,18H,12-13H2,1-2H3,(H3,30,31,32)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide?
N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 42618833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).