N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide

C22H33N5 — CID 143343417

IUPACN'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide
SMILESC#CC(N)C(=C)/N=C(\C)N(C)CC(=C)NC/C(C)=C/C1=C(CC)CC(C)=N1
InChIInChI=1S/C22H33N5/c1-9-20-12-16(4)25-22(20)11-15(3)13-24-17(5)14-27(8)19(7)26-18(6)21(23)10-2/h2,11,21,24H,5-6,9,12-14,23H2,1,3-4,7-8H3/b15-11+,26-19+
InChIKeyKMQKBEYJXVWBEW-WTRLBZMBSA-N
MW367.54 g/mol
LogP3.39
Rot. Bonds9

About N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide

N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide (PubChem CID 143343417) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide.

Molecular Properties

Compound NameN'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide
PubChem CID143343417
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC NameN'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide
SMILESC#CC(N)C(=C)/N=C(\C)N(C)CC(=C)NC/C(C)=C/C1=C(CC)CC(C)=N1
InChIInChI=1S/C22H33N5/c1-9-20-12-16(4)25-22(20)11-15(3)13-24-17(5)14-27(8)19(7)26-18(6)21(23)10-2/h2,11,21,24H,5-6,9,12-14,23H2,1,3-4,7-8H3/b15-11+,26-19+
InChIKeyKMQKBEYJXVWBEW-WTRLBZMBSA-N
XLogP3.39
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.39
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
CID 134270611
(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
CID 143342903
(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene
CID 143346524
N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide
CID 143342904

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide?
The IUPAC name of N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide (CID 143343417) is N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide.
What is the SMILES notation for N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide?
The canonical SMILES for N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide is C#CC(N)C(=C)/N=C(\C)N(C)CC(=C)NC/C(C)=C/C1=C(CC)CC(C)=N1.
What is the InChIKey of N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide?
The InChIKey is KMQKBEYJXVWBEW-WTRLBZMBSA-N. The full InChI is InChI=1S/C22H33N5/c1-9-20-12-16(4)25-22(20)11-15(3)13-24-17(5)14-27(8)19(7)26-18(6)21(23)10-2/h2,11,21,24H,5-6,9,12-14,23H2,1,3-4,7-8H3/b15-11+,26-19+.
What are the key properties of N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide?
N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide has a molecular weight of 367.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide is sourced from PubChem (CID 143343417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).