(3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine

C24H41N3 — CID 138527368

IUPAC(3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine
SMILESC=C(CC1CCCCC1)N[C@@H](CC(C)C)C(=C)NCC(=C)C(=C)NC1CC1
InChIInChI=1S/C24H41N3/c1-17(2)14-24(26-19(4)15-22-10-8-7-9-11-22)21(6)25-16-18(3)20(5)27-23-12-13-23/h17,22-27H,3-16H2,1-2H3/t24-/m0/s1
InChIKeyZRQHVSROHMNNFN-DEOSSOPVSA-N
MW371.61 g/mol
LogP5.40
Rot. Bonds13

About (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine

(3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine (PubChem CID 138527368) has the molecular formula C24H41N3 and a molecular weight of 371.61 g/mol. Its IUPAC name is (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine.

Molecular Properties

Compound Name(3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine
PubChem CID138527368
Molecular FormulaC24H41N3
Molecular Weight371.61 g/mol
Exact Mass371.33
IUPAC Name(3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine
SMILESC=C(CC1CCCCC1)N[C@@H](CC(C)C)C(=C)NCC(=C)C(=C)NC1CC1
InChIInChI=1S/C24H41N3/c1-17(2)14-24(26-19(4)15-22-10-8-7-9-11-22)21(6)25-16-18(3)20(5)27-23-12-13-23/h17,22-27H,3-16H2,1-2H3/t24-/m0/s1
InChIKeyZRQHVSROHMNNFN-DEOSSOPVSA-N
XLogP5.40
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine?
The IUPAC name of (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine (CID 138527368) is (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine.
What is the SMILES notation for (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine?
The canonical SMILES for (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine is C=C(CC1CCCCC1)N[C@@H](CC(C)C)C(=C)NCC(=C)C(=C)NC1CC1.
What is the InChIKey of (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine?
The InChIKey is ZRQHVSROHMNNFN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H41N3/c1-17(2)14-24(26-19(4)15-22-10-8-7-9-11-22)21(6)25-16-18(3)20(5)27-23-12-13-23/h17,22-27H,3-16H2,1-2H3/t24-/m0/s1.
What are the key properties of (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine?
(3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine has a molecular weight of 371.61 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(3-cyclohexylprop-1-en-2-yl)-2-N-[3-(cyclopropylamino)-2-methylidenebut-3-enyl]-5-methylhex-1-ene-2,3-diamine is sourced from PubChem (CID 138527368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).