(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine

C15H29N5 — CID 173483704

IUPAC(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine
SMILESC=C(N=C(/C=C\N)N1CC[C@H](NC)C1)NCC(C)(C)C
InChIInChI=1S/C15H29N5/c1-12(18-11-15(2,3)4)19-14(6-8-16)20-9-7-13(10-20)17-5/h6,8,13,17-18H,1,7,9-11,16H2,2-5H3/b8-6-,19-14?/t13-/m0/s1
InChIKeyQPFNHZKCHOMINB-WBYXKPEASA-N
MW279.43 g/mol
LogP1.26
Rot. Bonds5

About (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine

(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine (PubChem CID 173483704) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine
PubChem CID173483704
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine
SMILESC=C(N=C(/C=C\N)N1CC[C@H](NC)C1)NCC(C)(C)C
InChIInChI=1S/C15H29N5/c1-12(18-11-15(2,3)4)19-14(6-8-16)20-9-7-13(10-20)17-5/h6,8,13,17-18H,1,7,9-11,16H2,2-5H3/b8-6-,19-14?/t13-/m0/s1
InChIKeyQPFNHZKCHOMINB-WBYXKPEASA-N
XLogP1.26
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.26
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'}

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Related Compounds

1-[(3S)-3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 172646211
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265
ethyl 3-(2,2-dimethylpropylamino)piperidine-1-carboxylate
CID 83995011
1-(2,2-dimethylpropyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820103
4-(cyclopropanecarbonylamino)-N-(2,2-dimethylpropyl)piperidine-1-carboxamide
CID 110822547
[2-[3-(methylamino)pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 121245576
3-cyclopentyl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81424634
N-(2,2-dimethylpropyl)-1-prop-2-enylpiperidin-4-amine
CID 115616300
2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]guanidine
CID 20641631
2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 146606605
3-(aminomethyl)-N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 82508766
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine (CID 173483704) is (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine is C=C(N=C(/C=C\N)N1CC[C@H](NC)C1)NCC(C)(C)C.
What is the InChIKey of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine?
The InChIKey is QPFNHZKCHOMINB-WBYXKPEASA-N. The full InChI is InChI=1S/C15H29N5/c1-12(18-11-15(2,3)4)19-14(6-8-16)20-9-7-13(10-20)17-5/h6,8,13,17-18H,1,7,9-11,16H2,2-5H3/b8-6-,19-14?/t13-/m0/s1.
What are the key properties of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine?
(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine has a molecular weight of 279.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(2,2-dimethylpropylamino)ethenyl]carbonimidoyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 173483704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).