N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide

C35H44FN5O2 — CID 175631552

IUPACN-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide
SMILESC=Cc1cc(CN(C=O)/C(=N/C2=CC(=C/C)/C(=N/C(C)C)C=C2CC)NC(=O)N(C)C(/C=C(C)\C=C/C)=C/C)ccc1F
InChIInChI=1S/C35H44FN5O2/c1-10-15-25(8)18-30(14-5)40(9)35(43)39-34(41(23-42)22-26-16-17-31(36)27(11-2)19-26)38-33-21-28(12-3)32(37-24(6)7)20-29(33)13-4/h10-12,14-21,23-24H,2,13,22H2,1,3-9H3,(H,38,39,43)/b15-10-,25-18-,28-12-,30-14+,37-32+
InChIKeyMBPRGFNKXLRCBG-HUGLIWKESA-N
MW585.77 g/mol
LogP7.88
Rot. Bonds10

About N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide

N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide (PubChem CID 175631552) has the molecular formula C35H44FN5O2 and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide.

Molecular Properties

Compound NameN-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide
PubChem CID175631552
Molecular FormulaC35H44FN5O2
Molecular Weight585.77 g/mol
Exact Mass585.35
IUPAC NameN-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide
SMILESC=Cc1cc(CN(C=O)/C(=N/C2=CC(=C/C)/C(=N/C(C)C)C=C2CC)NC(=O)N(C)C(/C=C(C)\C=C/C)=C/C)ccc1F
InChIInChI=1S/C35H44FN5O2/c1-10-15-25(8)18-30(14-5)40(9)35(43)39-34(41(23-42)22-26-16-17-31(36)27(11-2)19-26)38-33-21-28(12-3)32(37-24(6)7)20-29(33)13-4/h10-12,14-21,23-24H,2,13,22H2,1,3-9H3,(H,38,39,43)/b15-10-,25-18-,28-12-,30-14+,37-32+
InChIKeyMBPRGFNKXLRCBG-HUGLIWKESA-N
XLogP7.88
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide?
The IUPAC name of N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide (CID 175631552) is N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide.
What is the SMILES notation for N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide?
The canonical SMILES for N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide is C=Cc1cc(CN(C=O)/C(=N/C2=CC(=C/C)/C(=N/C(C)C)C=C2CC)NC(=O)N(C)C(/C=C(C)\C=C/C)=C/C)ccc1F.
What is the InChIKey of N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide?
The InChIKey is MBPRGFNKXLRCBG-HUGLIWKESA-N. The full InChI is InChI=1S/C35H44FN5O2/c1-10-15-25(8)18-30(14-5)40(9)35(43)39-34(41(23-42)22-26-16-17-31(36)27(11-2)19-26)38-33-21-28(12-3)32(37-24(6)7)20-29(33)13-4/h10-12,14-21,23-24H,2,13,22H2,1,3-9H3,(H,38,39,43)/b15-10-,25-18-,28-12-,30-14+,37-32+.
What are the key properties of N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide?
N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide has a molecular weight of 585.77 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide is sourced from PubChem (CID 175631552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).