tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate

C23H31N5O3 — CID 137307588

IUPACtert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\c2ccccc2)CC1
InChIInChI=1S/C23H31N5O3/c1-22(2,3)31-21(30)16-9-11-23(12-10-16,13-14-24)27-15-18(20(26)29)19(25)28-17-7-5-4-6-8-17/h4-8,15-16,27H,9-13H2,1-3H3,(H2,25,28)(H2,26,29)/b18-15+
InChIKeyWSVFBXHDCDCKCJ-OBGWFSINSA-N
MW425.53 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate

tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate (PubChem CID 137307588) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate
PubChem CID137307588
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\c2ccccc2)CC1
InChIInChI=1S/C23H31N5O3/c1-22(2,3)31-21(30)16-9-11-23(12-10-16,13-14-24)27-15-18(20(26)29)19(25)28-17-7-5-4-6-8-17/h4-8,15-16,27H,9-13H2,1-3H3,(H2,25,28)(H2,26,29)/b18-15+
InChIKeyWSVFBXHDCDCKCJ-OBGWFSINSA-N
XLogP2.82
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate
CID 137281951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate (CID 137307588) is tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate?
The InChIKey is WSVFBXHDCDCKCJ-OBGWFSINSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-22(2,3)31-21(30)16-9-11-23(12-10-16,13-14-24)27-15-18(20(26)29)19(25)28-17-7-5-4-6-8-17/h4-8,15-16,27H,9-13H2,1-3H3,(H2,25,28)(H2,26,29)/b18-15+.
What are the key properties of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate?
tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 137307588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).