(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine

C29H56N4 — CID 163661423

IUPAC(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine
SMILESCC[C@@H](C)CNCC(CCC1CC1[C@H](C)[C@H](/C=C\[C@@H](C)C(C)C)CC)/N=C/N1CCNCC1
InChIInChI=1S/C29H56N4/c1-8-23(5)19-31-20-28(32-21-33-16-14-30-15-17-33)13-12-27-18-29(27)25(7)26(9-2)11-10-24(6)22(3)4/h10-11,21-31H,8-9,12-20H2,1-7H3/b11-10-,32-21+/t23-,24-,25-,26+,27?,28?,29?/m1/s1
InChIKeyIUSPWWMILUPYDW-UHGRNDAJSA-N
MW460.80 g/mol
LogP5.85
Rot. Bonds16

About (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine

(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine (PubChem CID 163661423) has the molecular formula C29H56N4 and a molecular weight of 460.80 g/mol. Its IUPAC name is (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine
PubChem CID163661423
Molecular FormulaC29H56N4
Molecular Weight460.80 g/mol
Exact Mass460.45
IUPAC Name(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine
SMILESCC[C@@H](C)CNCC(CCC1CC1[C@H](C)[C@H](/C=C\[C@@H](C)C(C)C)CC)/N=C/N1CCNCC1
InChIInChI=1S/C29H56N4/c1-8-23(5)19-31-20-28(32-21-33-16-14-30-15-17-33)13-12-27-18-29(27)25(7)26(9-2)11-10-24(6)22(3)4/h10-11,21-31H,8-9,12-20H2,1-7H3/b11-10-,32-21+/t23-,24-,25-,26+,27?,28?,29?/m1/s1
InChIKeyIUSPWWMILUPYDW-UHGRNDAJSA-N
XLogP5.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine with MolForge

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Related Compounds

(Z)-3-(4,5-dihydroimidazol-1-yl)-4-hexadecyl-N-[(Z)-17-methyltetratriacont-25-en-17-yl]icos-11-en-1-amine
CID 88456494
3-Methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
CID 91060564
3-[(Z)-3-methylnonadec-10-en-3-yl]-4,5-dihydro-1H-imidazol-3-ium
CID 70445349
3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium
CID 87786081

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine?
The IUPAC name of (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine (CID 163661423) is (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine.
What is the SMILES notation for (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine?
The canonical SMILES for (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine is CC[C@@H](C)CNCC(CCC1CC1[C@H](C)[C@H](/C=C\[C@@H](C)C(C)C)CC)/N=C/N1CCNCC1.
What is the InChIKey of (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine?
The InChIKey is IUSPWWMILUPYDW-UHGRNDAJSA-N. The full InChI is InChI=1S/C29H56N4/c1-8-23(5)19-31-20-28(32-21-33-16-14-30-15-17-33)13-12-27-18-29(27)25(7)26(9-2)11-10-24(6)22(3)4/h10-11,21-31H,8-9,12-20H2,1-7H3/b11-10-,32-21+/t23-,24-,25-,26+,27?,28?,29?/m1/s1.
What are the key properties of (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine?
(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine has a molecular weight of 460.80 g/mol, XLogP of 5.85, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine is sourced from PubChem (CID 163661423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).