N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine

C27H42N2 — CID 134270331

IUPACN,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CC(=C)/C=C\C1(C)C/C=C\C(C)(C2CCN=C2CN(C)CC(=C)C)C(C)CC1
InChIInChI=1S/C27H42N2/c1-9-22(4)11-16-26(6)14-10-15-27(7,23(5)12-17-26)24-13-18-28-25(24)20-29(8)19-21(2)3/h9-11,15-16,23-24H,1-2,4,12-14,17-20H2,3,5-8H3/b15-10-,16-11-
InChIKeyKHBJFQNDIRBDPJ-XCMCHEKJSA-N
MW394.65 g/mol
LogP6.64
Rot. Bonds8

About N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine

N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 134270331) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
PubChem CID134270331
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC NameN,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CC(=C)/C=C\C1(C)C/C=C\C(C)(C2CCN=C2CN(C)CC(=C)C)C(C)CC1
InChIInChI=1S/C27H42N2/c1-9-22(4)11-16-26(6)14-10-15-27(7,23(5)12-17-26)24-13-18-28-25(24)20-29(8)19-21(2)3/h9-11,15-16,23-24H,1-2,4,12-14,17-20H2,3,5-8H3/b15-10-,16-11-
InChIKeyKHBJFQNDIRBDPJ-XCMCHEKJSA-N
XLogP6.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine (CID 134270331) is N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine is C=CC(=C)/C=C\C1(C)C/C=C\C(C)(C2CCN=C2CN(C)CC(=C)C)C(C)CC1.
What is the InChIKey of N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is KHBJFQNDIRBDPJ-XCMCHEKJSA-N. The full InChI is InChI=1S/C27H42N2/c1-9-22(4)11-16-26(6)14-10-15-27(7,23(5)12-17-26)24-13-18-28-25(24)20-29(8)19-21(2)3/h9-11,15-16,23-24H,1-2,4,12-14,17-20H2,3,5-8H3/b15-10-,16-11-.
What are the key properties of N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine?
N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 394.65 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 134270331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).