1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine

C19H36N4 — CID 118465702

IUPAC1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine
SMILESC=CCN1CCC(C(CN)NC(CC)NC2=CC[C@H](C)CC2)C1
InChIInChI=1S/C19H36N4/c1-4-11-23-12-10-16(14-23)18(13-20)22-19(5-2)21-17-8-6-15(3)7-9-17/h4,8,15-16,18-19,21-22H,1,5-7,9-14,20H2,2-3H3/t15-,16?,18?,19?/m0/s1
InChIKeyWCQADRNYSBTFOS-HXQJQUPVSA-N
MW320.52 g/mol
LogP2.44
Rot. Bonds9

About 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine

1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine (PubChem CID 118465702) has the molecular formula C19H36N4 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine
PubChem CID118465702
Molecular FormulaC19H36N4
Molecular Weight320.52 g/mol
Exact Mass320.29
IUPAC Name1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine
SMILESC=CCN1CCC(C(CN)NC(CC)NC2=CC[C@H](C)CC2)C1
InChIInChI=1S/C19H36N4/c1-4-11-23-12-10-16(14-23)18(13-20)22-19(5-2)21-17-8-6-15(3)7-9-17/h4,8,15-16,18-19,21-22H,1,5-7,9-14,20H2,2-3H3/t15-,16?,18?,19?/m0/s1
InChIKeyWCQADRNYSBTFOS-HXQJQUPVSA-N
XLogP2.44
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2Z,4E)-1-[[(1R)-1-(3-amino-2-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]-5-fluorohexa-2,4-dien-3-yl]-N-methylimidazolidin-2-amine
CID 172239173
(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine
CID 88909218
N'-[[5-(cyclohexa-2,4-dien-1-ylamino)-2,3,4b,5-tetrahydrocarbazol-9-yl]methyl]-1-cyclohex-2-en-1-yl-N,N'-dimethylmethanediamine
CID 89531160
N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine
CID 123873821
N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine
CID 126748482
4-(3,5-Dimethylimidazolidin-4-yl)-1,2,3,4-tetrahydropyridin-5-amine
CID 129134684
(3Z)-5-N-ethyl-2-methylidene-1-N-[[3-(3,3,4-trimethylhept-1-en-2-yl)imidazolidin-1-yl]methyl]hexa-3,5-diene-1,5-diamine
CID 138706199
(4E)-4-(imidazolidin-4-ylmethylidene)-N-methyl-N-propan-2-yl-2,3,4a,5-tetrahydro-1H-quinolin-6-amine
CID 143852059
(6Z,9Z,28Z,31Z)-N-[4-[2-[4-[3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-methylamino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine
CID 144721865
4-(4,5-dimethylimidazolidin-1-yl)-3-hexyl-2,6-dihydro-1H-pyridin-3-amine
CID 155150700
(6Z)-N-ethyl-N-[4-[(4E,5E)-4-ethylidene-5-prop-2-enylideneimidazolidin-1-yl]butyl]-4,9-dimethyl-6-prop-2-enylidenedec-8-en-1-amine
CID 155358670
4-[(Z,2Z)-2-ethylidenepent-3-enyl]-1-[3-[(5E)-4-methylidene-5-prop-2-enylideneimidazolidin-1-yl]propyl]piperidine
CID 155358748

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine?
The IUPAC name of 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine (CID 118465702) is 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine.
What is the SMILES notation for 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine?
The canonical SMILES for 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine is C=CCN1CCC(C(CN)NC(CC)NC2=CC[C@H](C)CC2)C1.
What is the InChIKey of 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine?
The InChIKey is WCQADRNYSBTFOS-HXQJQUPVSA-N. The full InChI is InChI=1S/C19H36N4/c1-4-11-23-12-10-16(14-23)18(13-20)22-19(5-2)21-17-8-6-15(3)7-9-17/h4,8,15-16,18-19,21-22H,1,5-7,9-14,20H2,2-3H3/t15-,16?,18?,19?/m0/s1.
What are the key properties of 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine?
1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine has a molecular weight of 320.52 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine is sourced from PubChem (CID 118465702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).