N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C23H37N5O — CID 138666924

IUPACN-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILES[H]/N=C(C)/C=C(\C)N1CCC(NC(=O)C(=C(C)C)/C(C)=C(/N=C)NC2(C)CC2)CC1
InChIInChI=1S/C23H37N5O/c1-15(2)20(18(5)21(25-7)27-23(6)10-11-23)22(29)26-19-8-12-28(13-9-19)17(4)14-16(3)24/h14,19,24,27H,7-13H2,1-6H3,(H,26,29)/b17-14+,21-18-,24-16+
InChIKeyOSNWIMHCKUJNRH-GPBDRHMYSA-N
MW399.58 g/mol
LogP3.92
Rot. Bonds8

About N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138666924) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138666924
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC NameN-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILES[H]/N=C(C)/C=C(\C)N1CCC(NC(=O)C(=C(C)C)/C(C)=C(/N=C)NC2(C)CC2)CC1
InChIInChI=1S/C23H37N5O/c1-15(2)20(18(5)21(25-7)27-23(6)10-11-23)22(29)26-19-8-12-28(13-9-19)17(4)14-16(3)24/h14,19,24,27H,7-13H2,1-6H3,(H,26,29)/b17-14+,21-18-,24-16+
InChIKeyOSNWIMHCKUJNRH-GPBDRHMYSA-N
XLogP3.92
TPSA80.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[1-(1-methylcyclopropyl)ethyl]but-2-enamide
CID 138665800
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-[4-(5-methylpyrazin-2-yl)piperidin-1-yl]but-2-en-1-one
CID 138666111
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one
CID 138666225
(1E)-4-N-(3-ethylcyclobutyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
CID 138666791
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide
CID 138666249
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide
CID 138666125
N-[(5-cyclopropylpyrazin-2-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
CID 138666189
N-[(1E)-2,4-dimethyl-3-[1-[3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-1-yl]ethenyl]-1-(methylideneamino)penta-1,3-dienyl]-1-methylcyclopropan-1-amine
CID 138665809
N-(1-acetylpiperidin-4-yl)-2-(methylamino)propanamide
CID 62639484
2-methyl-N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanamide
CID 113223568
N-(1-acetylpiperidin-4-yl)acetamide
CID 23402928
(Z)-4-amino-1-[3-[[(Z)-2-aminoprop-1-enyl]amino]pyrrolidin-1-yl]-2-imino-5-methylhex-3-en-1-one
CID 145062560

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138666924) is N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is [H]/N=C(C)/C=C(\C)N1CCC(NC(=O)C(=C(C)C)/C(C)=C(/N=C)NC2(C)CC2)CC1.
What is the InChIKey of N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is OSNWIMHCKUJNRH-GPBDRHMYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-15(2)20(18(5)21(25-7)27-23(6)10-11-23)22(29)26-19-8-12-28(13-9-19)17(4)14-16(3)24/h14,19,24,27H,7-13H2,1-6H3,(H,26,29)/b17-14+,21-18-,24-16+.
What are the key properties of N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 399.58 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-4-iminopent-2-en-2-yl]piperidin-4-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).