N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide

C24H38N4O2 — CID 98275419

IUPACN-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide
SMILESCC(C)CCC(C(=O)N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)N/N=C/[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H38N4O2/c1-15(2)3-8-22(23(29)27-25-13-20-11-16-4-6-18(20)9-16)24(30)28-26-14-21-12-17-5-7-19(21)10-17/h13-22H,3-12H2,1-2H3,(H,27,29)(H,28,30)/b25-13+,26-14+/t16-,17-,18-,19+,20+,21-,22?/m0/s1
InChIKeyFRALZQPNMRYQIN-NSEYIDHDSA-N
MW414.59 g/mol
LogP4.12
Rot. Bonds9

About N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide

N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide (PubChem CID 98275419) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide.

Molecular Properties

Compound NameN-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide
PubChem CID98275419
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC NameN-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide
SMILESCC(C)CCC(C(=O)N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)N/N=C/[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H38N4O2/c1-15(2)3-8-22(23(29)27-25-13-20-11-16-4-6-18(20)9-16)24(30)28-26-14-21-12-17-5-7-19(21)10-17/h13-22H,3-12H2,1-2H3,(H,27,29)(H,28,30)/b25-13+,26-14+/t16-,17-,18-,19+,20+,21-,22?/m0/s1
InChIKeyFRALZQPNMRYQIN-NSEYIDHDSA-N
XLogP4.12
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide
CID 98275412
N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]cyclopropanecarboxamide
CID 6163235
N,N'-bis(2-bicyclo[2.2.1]heptanylmethylideneamino)hexanediamide
CID 3645839
N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]octanediamide
CID 100806176
N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]cyclohexanecarboxamide
CID 51028154
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)decanamide
CID 4197007
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]adamantane-1-carboxamide
CID 7438142
(2-bicyclo[2.2.2]octanylmethylideneamino)urea
CID 165355280
trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 50930149
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
CID 3472561
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]naphthalene-1-carboxamide
CID 129439089
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]furan-2-carboxamide
CID 7290216

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide?
The IUPAC name of N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide (CID 98275419) is N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide.
What is the SMILES notation for N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide?
The canonical SMILES for N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide is CC(C)CCC(C(=O)N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)N/N=C/[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide?
The InChIKey is FRALZQPNMRYQIN-NSEYIDHDSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-15(2)3-8-22(23(29)27-25-13-20-11-16-4-6-18(20)9-16)24(30)28-26-14-21-12-17-5-7-19(21)10-17/h13-22H,3-12H2,1-2H3,(H,27,29)(H,28,30)/b25-13+,26-14+/t16-,17-,18-,19+,20+,21-,22?/m0/s1.
What are the key properties of N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide?
N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide has a molecular weight of 414.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide is sourced from PubChem (CID 98275419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).