N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide

C22H30N4 — CID 129238758

IUPACN'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide
SMILESC/C=c1/ccn(CC2=NC(/C(N)=N/C3CC3)=CCC2)/c1=C/C=C\CCC
InChIInChI=1S/C22H30N4/c1-3-5-6-7-11-21-17(4-2)14-15-26(21)16-19-9-8-10-20(24-19)22(23)25-18-12-13-18/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13,16H2,1-2H3,(H2,23,25)/b7-6-,17-4-,21-11+
InChIKeyPWOHHVALLIPUGK-NQXLPPITSA-N
MW350.51 g/mol
LogP3.06
Rot. Bonds7

About N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide

N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide (PubChem CID 129238758) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide.

Molecular Properties

Compound NameN'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide
PubChem CID129238758
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC NameN'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide
SMILESC/C=c1/ccn(CC2=NC(/C(N)=N/C3CC3)=CCC2)/c1=C/C=C\CCC
InChIInChI=1S/C22H30N4/c1-3-5-6-7-11-21-17(4-2)14-15-26(21)16-19-9-8-10-20(24-19)22(23)25-18-12-13-18/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13,16H2,1-2H3,(H2,23,25)/b7-6-,17-4-,21-11+
InChIKeyPWOHHVALLIPUGK-NQXLPPITSA-N
XLogP3.06
TPSA55.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide?
The IUPAC name of N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide (CID 129238758) is N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide.
What is the SMILES notation for N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide?
The canonical SMILES for N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide is C/C=c1/ccn(CC2=NC(/C(N)=N/C3CC3)=CCC2)/c1=C/C=C\CCC.
What is the InChIKey of N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide?
The InChIKey is PWOHHVALLIPUGK-NQXLPPITSA-N. The full InChI is InChI=1S/C22H30N4/c1-3-5-6-7-11-21-17(4-2)14-15-26(21)16-19-9-8-10-20(24-19)22(23)25-18-12-13-18/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13,16H2,1-2H3,(H2,23,25)/b7-6-,17-4-,21-11+.
What are the key properties of N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide?
N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide has a molecular weight of 350.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-2-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-3,4-dihydropyridine-6-carboximidamide is sourced from PubChem (CID 129238758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).