1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine

C20H29Cl2N5 — CID 89216985

IUPAC1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine
SMILES[H]/N=C(/C=C(\N)c1ccc(Cl)c(Cl)c1)N1CCC(NCCN2CCCC2)CC1
InChIInChI=1S/C20H29Cl2N5/c21-17-4-3-15(13-18(17)22)19(23)14-20(24)27-10-5-16(6-11-27)25-7-12-26-8-1-2-9-26/h3-4,13-14,16,24-25H,1-2,5-12,23H2/b19-14-,24-20-
InChIKeyIVGPNASKLFAYTM-RIRUJVASSA-N
MW410.39 g/mol
LogP3.42
Rot. Bonds6

About 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine

1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine (PubChem CID 89216985) has the molecular formula C20H29Cl2N5 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine
PubChem CID89216985
Molecular FormulaC20H29Cl2N5
Molecular Weight410.39 g/mol
Exact Mass409.18
IUPAC Name1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine
SMILES[H]/N=C(/C=C(\N)c1ccc(Cl)c(Cl)c1)N1CCC(NCCN2CCCC2)CC1
InChIInChI=1S/C20H29Cl2N5/c21-17-4-3-15(13-18(17)22)19(23)14-20(24)27-10-5-16(6-11-27)25-7-12-26-8-1-2-9-26/h3-4,13-14,16,24-25H,1-2,5-12,23H2/b19-14-,24-20-
InChIKeyIVGPNASKLFAYTM-RIRUJVASSA-N
XLogP3.42
TPSA68.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.42
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-[5-(3,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine
CID 59442849
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
CID 55632873
N-(2-pyrrolidin-1-ylethyl)cyclopropanamine
CID 54773109
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119621638
N-[2-(azepan-1-yl)ethyl]cyclopropanamine
CID 54773126
3,4-dichloro-N-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110643022
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
N-(2-pyrrolidin-1-ylethyl)cyclohexanamine
CID 43181622
3,4-dichloro-N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 110866994
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine?
The IUPAC name of 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine (CID 89216985) is 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine.
What is the SMILES notation for 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine?
The canonical SMILES for 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine is [H]/N=C(/C=C(\N)c1ccc(Cl)c(Cl)c1)N1CCC(NCCN2CCCC2)CC1.
What is the InChIKey of 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine?
The InChIKey is IVGPNASKLFAYTM-RIRUJVASSA-N. The full InChI is InChI=1S/C20H29Cl2N5/c21-17-4-3-15(13-18(17)22)19(23)14-20(24)27-10-5-16(6-11-27)25-7-12-26-8-1-2-9-26/h3-4,13-14,16,24-25H,1-2,5-12,23H2/b19-14-,24-20-.
What are the key properties of 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine?
1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine has a molecular weight of 410.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-3-(3,4-dichlorophenyl)prop-2-enimidoyl]-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine is sourced from PubChem (CID 89216985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).