1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine

C19H29N5O3 — CID 137457922

IUPAC1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCC/C=C(/C)NCCC/N=C(\NC#N)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H29N5O3/c1-6-8-14(2)21-9-7-10-22-19(23-13-20)24-15-11-16(25-3)18(27-5)17(12-15)26-4/h8,11-12,21H,6-7,9-10H2,1-5H3,(H2,22,23,24)/b14-8-
InChIKeyWBMGVVSJYQIQRQ-ZSOIEALJSA-N
MW375.47 g/mol
LogP2.84
Rot. Bonds10

About 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine

1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 137457922) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID137457922
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCC/C=C(/C)NCCC/N=C(\NC#N)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H29N5O3/c1-6-8-14(2)21-9-7-10-22-19(23-13-20)24-15-11-16(25-3)18(27-5)17(12-15)26-4/h8,11-12,21H,6-7,9-10H2,1-5H3,(H2,22,23,24)/b14-8-
InChIKeyWBMGVVSJYQIQRQ-ZSOIEALJSA-N
XLogP2.84
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine (CID 137457922) is 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine is CC/C=C(/C)NCCC/N=C(\NC#N)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is WBMGVVSJYQIQRQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-6-8-14(2)21-9-7-10-22-19(23-13-20)24-15-11-16(25-3)18(27-5)17(12-15)26-4/h8,11-12,21H,6-7,9-10H2,1-5H3,(H2,22,23,24)/b14-8-.
What are the key properties of 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 375.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-[[(Z)-pent-2-en-2-yl]amino]propyl]-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 137457922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).