(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene

C21H36N6 — CID 169170223

IUPAC(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene
SMILESC/C=C\C(=N/C(=C/CCC)N(C)CCCN)Nc1cc(C2CC2)[nH]n1.C=C
InChIInChI=1S/C19H32N6.C2H4/c1-4-6-9-19(25(3)13-7-12-20)22-17(8-5-2)21-18-14-16(23-24-18)15-10-11-15;1-2/h5,8-9,14-15H,4,6-7,10-13,20H2,1-3H3,(H2,21,22,23,24);1-2H2/b8-5-,19-9-;
InChIKeyXOQPQMCMQGMUHJ-YMJJXDTPSA-N
MW372.56 g/mol
LogP4.40
Rot. Bonds10

About (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene

(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene (PubChem CID 169170223) has the molecular formula C21H36N6 and a molecular weight of 372.56 g/mol. Its IUPAC name is (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene.

Molecular Properties

Compound Name(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene
PubChem CID169170223
Molecular FormulaC21H36N6
Molecular Weight372.56 g/mol
Exact Mass372.30
IUPAC Name(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene
SMILESC/C=C\C(=N/C(=C/CCC)N(C)CCCN)Nc1cc(C2CC2)[nH]n1.C=C
InChIInChI=1S/C19H32N6.C2H4/c1-4-6-9-19(25(3)13-7-12-20)22-17(8-5-2)21-18-14-16(23-24-18)15-10-11-15;1-2/h5,8-9,14-15H,4,6-7,10-13,20H2,1-3H3,(H2,21,22,23,24);1-2H2/b8-5-,19-9-;
InChIKeyXOQPQMCMQGMUHJ-YMJJXDTPSA-N
XLogP4.40
TPSA82.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.40
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-N'-[(E)-1-[methyl-[3-(methylamino)propyl]amino]pent-1-enyl]but-2-enimidamide;ethene
CID 169170308
(Z)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-N'-[(E)-1-(3-cyclopropylpyrrolidin-1-yl)but-1-enyl]but-2-enimidamide
CID 169170079
(Z)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-N'-[(E)-1-[3-ethyl-3-(2-methylbutyl)azetidin-1-yl]but-1-enyl]but-2-enimidamide
CID 174102989
(Z)-N-[(Z)-1-chloropent-1-enyl]-N'-(5-cyclopentyl-1H-pyrazol-3-yl)but-2-enimidamide
CID 169160053
(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide
CID 169245335
(Z)-3-[[(4Z,6E)-6-chloroocta-4,6-dien-3-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-ethylpent-3-enamide
CID 169245362
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4,4-bis(4-methylphenyl)but-3-enamide
CID 22176967
N-tert-butyl-5-cyclopropyl-1H-pyrazol-3-amine
CID 63048865
(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 167119488
2-[4-(aminomethyl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide
CID 162513055
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-ethylpyrimidin-4-amine
CID 86047710
5-cyclopropyl-N-methyl-N-(3-phenoxypropyl)-1H-pyrazole-3-carboxamide
CID 38579323

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene?
The IUPAC name of (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene (CID 169170223) is (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene.
What is the SMILES notation for (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene?
The canonical SMILES for (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene is C/C=C\C(=N/C(=C/CCC)N(C)CCCN)Nc1cc(C2CC2)[nH]n1.C=C.
What is the InChIKey of (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene?
The InChIKey is XOQPQMCMQGMUHJ-YMJJXDTPSA-N. The full InChI is InChI=1S/C19H32N6.C2H4/c1-4-6-9-19(25(3)13-7-12-20)22-17(8-5-2)21-18-14-16(23-24-18)15-10-11-15;1-2/h5,8-9,14-15H,4,6-7,10-13,20H2,1-3H3,(H2,21,22,23,24);1-2H2/b8-5-,19-9-;.
What are the key properties of (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene?
(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene has a molecular weight of 372.56 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene is sourced from PubChem (CID 169170223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).