4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide

C22H28ClN5O — CID 90761808

IUPAC4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(CC#N)(Nc1ccc(Cl)cc1)/C(N)=N/C1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H28ClN5O/c1-21(6-7-24,28-17-4-2-16(23)3-5-17)19(25)27-18-14-8-13-9-15(18)12-22(10-13,11-14)20(26)29/h2-5,13-15,18,28H,6,8-12H2,1H3,(H2,25,27)(H2,26,29)
InChIKeyXSANEXWUDMQQPA-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.46
Rot. Bonds6

About 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide

4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 90761808) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID90761808
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(CC#N)(Nc1ccc(Cl)cc1)/C(N)=N/C1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H28ClN5O/c1-21(6-7-24,28-17-4-2-16(23)3-5-17)19(25)27-18-14-8-13-9-15(18)12-22(10-13,11-14)20(26)29/h2-5,13-15,18,28H,6,8-12H2,1H3,(H2,25,27)(H2,26,29)
InChIKeyXSANEXWUDMQQPA-UHFFFAOYSA-N
XLogP3.46
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 90761808) is 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(CC#N)(Nc1ccc(Cl)cc1)/C(N)=N/C1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is XSANEXWUDMQQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-21(6-7-24,28-17-4-2-16(23)3-5-17)19(25)27-18-14-8-13-9-15(18)12-22(10-13,11-14)20(26)29/h2-5,13-15,18,28H,6,8-12H2,1H3,(H2,25,27)(H2,26,29).
What are the key properties of 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-2-(4-chloroanilino)-3-cyano-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90761808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).