N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene

C33H42N4O2 — CID 143204734

IUPACN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
SMILESC/C=C\C.C=CC.CC(C)C.N/C(=N\c1nc2ccccc2o1)NC(=O)C1=CC=C(c2ccccc2)CC=C1
InChIInChI=1S/C22H18N4O2.C4H10.C4H8.C3H6/c23-21(26-22-24-18-11-4-5-12-19(18)28-22)25-20(27)17-10-6-9-16(13-14-17)15-7-2-1-3-8-15;1-4(2)3;1-3-4-2;1-3-2/h1-8,10-14H,9H2,(H3,23,24,25,26,27);4H,1-3H3;3-4H,1-2H3;3H,1H2,2H3/b;;4-3-;
InChIKeyKLQJDEDDGJOROC-DVACKJPTSA-N
MW526.73 g/mol
LogP8.30
Rot. Bonds3

About N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene

N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene (PubChem CID 143204734) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene.

Molecular Properties

Compound NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
PubChem CID143204734
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
SMILESC/C=C\C.C=CC.CC(C)C.N/C(=N\c1nc2ccccc2o1)NC(=O)C1=CC=C(c2ccccc2)CC=C1
InChIInChI=1S/C22H18N4O2.C4H10.C4H8.C3H6/c23-21(26-22-24-18-11-4-5-12-19(18)28-22)25-20(27)17-10-6-9-16(13-14-17)15-7-2-1-3-8-15;1-4(2)3;1-3-4-2;1-3-2/h1-8,10-14H,9H2,(H3,23,24,25,26,27);4H,1-3H3;3-4H,1-2H3;3H,1H2,2H3/b;;4-3-;
InChIKeyKLQJDEDDGJOROC-DVACKJPTSA-N
XLogP8.30
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
CID 143519913
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
2-methyl-1,3-benzoxazole;prop-1-ene
CID 178101004

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene?
The IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene (CID 143204734) is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene.
What is the SMILES notation for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene?
The canonical SMILES for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene is C/C=C\C.C=CC.CC(C)C.N/C(=N\c1nc2ccccc2o1)NC(=O)C1=CC=C(c2ccccc2)CC=C1.
What is the InChIKey of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene?
The InChIKey is KLQJDEDDGJOROC-DVACKJPTSA-N. The full InChI is InChI=1S/C22H18N4O2.C4H10.C4H8.C3H6/c23-21(26-22-24-18-11-4-5-12-19(18)28-22)25-20(27)17-10-6-9-16(13-14-17)15-7-2-1-3-8-15;1-4(2)3;1-3-4-2;1-3-2/h1-8,10-14H,9H2,(H3,23,24,25,26,27);4H,1-3H3;3-4H,1-2H3;3H,1H2,2H3/b;;4-3-;.
What are the key properties of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene?
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene has a molecular weight of 526.73 g/mol, XLogP of 8.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene is sourced from PubChem (CID 143204734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).