ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate

C20H24N4O3 — CID 163621131

IUPACethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(C)C=C(NC(=O)c2cccc(N=C(N)N)c2)CC1
InChIInChI=1S/C20H24N4O3/c1-3-27-18(25)10-8-14-7-9-17(11-13(14)2)23-19(26)15-5-4-6-16(12-15)24-20(21)22/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,23,26)(H4,21,22,24)/b10-8+
InChIKeyHOERETHVBBITTG-CSKARUKUSA-N
MW368.44 g/mol
LogP2.43
Rot. Bonds6

About ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate

ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate (PubChem CID 163621131) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate
PubChem CID163621131
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(C)C=C(NC(=O)c2cccc(N=C(N)N)c2)CC1
InChIInChI=1S/C20H24N4O3/c1-3-27-18(25)10-8-14-7-9-17(11-13(14)2)23-19(26)15-5-4-6-16(12-15)24-20(21)22/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,23,26)(H4,21,22,24)/b10-8+
InChIKeyHOERETHVBBITTG-CSKARUKUSA-N
XLogP2.43
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.43
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate (CID 163621131) is ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C(C)C=C(NC(=O)c2cccc(N=C(N)N)c2)CC1.
What is the InChIKey of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate?
The InChIKey is HOERETHVBBITTG-CSKARUKUSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-27-18(25)10-8-14-7-9-17(11-13(14)2)23-19(26)15-5-4-6-16(12-15)24-20(21)22/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,23,26)(H4,21,22,24)/b10-8+.
What are the key properties of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate?
ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate has a molecular weight of 368.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 163621131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).