N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide

C25H30N6O2 — CID 177134883

IUPACN-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
SMILES[H]/N=C/C(C#N)=C\c1ccc(C(=O)Nc2cc(/C=N/C3CCCCC3)c(N)cc2C(C)(C)O)[nH]1
InChIInChI=1S/C25H30N6O2/c1-25(2,33)20-12-21(28)17(15-29-18-6-4-3-5-7-18)11-23(20)31-24(32)22-9-8-19(30-22)10-16(13-26)14-27/h8-13,15,18,26,30,33H,3-7,28H2,1-2H3,(H,31,32)/b16-10+,26-13+,29-15+
InChIKeyKYSGNLHGGNZIPF-UMMRISNOSA-N
MW446.56 g/mol
LogP4.38
Rot. Bonds7

About N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide

N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide (PubChem CID 177134883) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
PubChem CID177134883
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC NameN-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
SMILES[H]/N=C/C(C#N)=C\c1ccc(C(=O)Nc2cc(/C=N/C3CCCCC3)c(N)cc2C(C)(C)O)[nH]1
InChIInChI=1S/C25H30N6O2/c1-25(2,33)20-12-21(28)17(15-29-18-6-4-3-5-7-18)11-23(20)31-24(32)22-9-8-19(30-22)10-16(13-26)14-27/h8-13,15,18,26,30,33H,3-7,28H2,1-2H3,(H,31,32)/b16-10+,26-13+,29-15+
InChIKeyKYSGNLHGGNZIPF-UMMRISNOSA-N
XLogP4.38
TPSA151.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide (CID 177134883) is N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide is [H]/N=C/C(C#N)=C\c1ccc(C(=O)Nc2cc(/C=N/C3CCCCC3)c(N)cc2C(C)(C)O)[nH]1.
What is the InChIKey of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KYSGNLHGGNZIPF-UMMRISNOSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-25(2,33)20-12-21(28)17(15-29-18-6-4-3-5-7-18)11-23(20)31-24(32)22-9-8-19(30-22)10-16(13-26)14-27/h8-13,15,18,26,30,33H,3-7,28H2,1-2H3,(H,31,32)/b16-10+,26-13+,29-15+.
What are the key properties of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-5-[(E)-2-cyano-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 177134883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).