N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide

C23H31N3 — CID 146786896

IUPACN-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\c1ccccc1)N(C)[C@H](CC)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C23H31N3/c1-6-21(18(4)17(2)3)26(5)23(20-15-11-8-12-16-20)25-22(24)19-13-9-7-10-14-19/h7-18,21,24H,6H2,1-5H3/b24-22+,25-23+/t18-,21+/m0/s1
InChIKeyRVAWIFHCKBCHES-LCZUAKSJSA-N
MW349.52 g/mol
LogP5.46
Rot. Bonds6

About N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide

N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide (PubChem CID 146786896) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
PubChem CID146786896
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC NameN-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\c1ccccc1)N(C)[C@H](CC)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C23H31N3/c1-6-21(18(4)17(2)3)26(5)23(20-15-11-8-12-16-20)25-22(24)19-13-9-7-10-14-19/h7-18,21,24H,6H2,1-5H3/b24-22+,25-23+/t18-,21+/m0/s1
InChIKeyRVAWIFHCKBCHES-LCZUAKSJSA-N
XLogP5.46
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
The IUPAC name of N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide (CID 146786896) is N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide.
What is the SMILES notation for N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
The canonical SMILES for N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide is [H]/N=C(/N=C(\c1ccccc1)N(C)[C@H](CC)[C@@H](C)C(C)C)c1ccccc1.
What is the InChIKey of N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
The InChIKey is RVAWIFHCKBCHES-LCZUAKSJSA-N. The full InChI is InChI=1S/C23H31N3/c1-6-21(18(4)17(2)3)26(5)23(20-15-11-8-12-16-20)25-22(24)19-13-9-7-10-14-19/h7-18,21,24H,6H2,1-5H3/b24-22+,25-23+/t18-,21+/m0/s1.
What are the key properties of N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide has a molecular weight of 349.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide is sourced from PubChem (CID 146786896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).