4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide

C24H30N4O — CID 87440664

IUPAC4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(c2ccccc2)CCCC1
InChIInChI=1S/C24H30N4O/c25-15-27-22(24(8-4-5-9-24)19-6-2-1-3-7-19)28-20-17-10-16-11-18(20)14-23(12-16,13-17)21(26)29/h1-3,6-7,16-18,20H,4-5,8-14H2,(H2,26,29)(H,27,28)
InChIKeySZWUITSAAYCUID-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.65
Rot. Bonds4

About 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide

4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide (PubChem CID 87440664) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide
PubChem CID87440664
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(c2ccccc2)CCCC1
InChIInChI=1S/C24H30N4O/c25-15-27-22(24(8-4-5-9-24)19-6-2-1-3-7-19)28-20-17-10-16-11-18(20)14-23(12-16,13-17)21(26)29/h1-3,6-7,16-18,20H,4-5,8-14H2,(H2,26,29)(H,27,28)
InChIKeySZWUITSAAYCUID-UHFFFAOYSA-N
XLogP3.65
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide (CID 87440664) is 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide is N#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(c2ccccc2)CCCC1.
What is the InChIKey of 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide?
The InChIKey is SZWUITSAAYCUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c25-15-27-22(24(8-4-5-9-24)19-6-2-1-3-7-19)28-20-17-10-16-11-18(20)14-23(12-16,13-17)21(26)29/h1-3,6-7,16-18,20H,4-5,8-14H2,(H2,26,29)(H,27,28).
What are the key properties of 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide?
4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(cyanoamino)-(1-phenylcyclopentyl)methylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).