4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide

C22H29N5O — CID 87441379

IUPAC4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(Nc1ccccc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C22H29N5O/c1-21(2,27-17-6-4-3-5-7-17)20(25-13-23)26-18-15-8-14-9-16(18)12-22(10-14,11-15)19(24)28/h3-7,14-16,18,27H,8-12H2,1-2H3,(H2,24,28)(H,25,26)
InChIKeyCEVPZQMVFAUVMD-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.03
Rot. Bonds5

About 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide

4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87441379) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87441379
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(Nc1ccccc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C22H29N5O/c1-21(2,27-17-6-4-3-5-7-17)20(25-13-23)26-18-15-8-14-9-16(18)12-22(10-14,11-15)19(24)28/h3-7,14-16,18,27H,8-12H2,1-2H3,(H2,24,28)(H,25,26)
InChIKeyCEVPZQMVFAUVMD-UHFFFAOYSA-N
XLogP3.03
TPSA103.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 87441379) is 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(C)(Nc1ccccc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N.
What is the InChIKey of 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is CEVPZQMVFAUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-21(2,27-17-6-4-3-5-7-17)20(25-13-23)26-18-15-8-14-9-16(18)12-22(10-14,11-15)19(24)28/h3-7,14-16,18,27H,8-12H2,1-2H3,(H2,24,28)(H,25,26).
What are the key properties of 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87441379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).