N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide

C36H54N2O2 — CID 142121313

IUPACN-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide
SMILESC/C=C\C=C(\CCC1CC(C/C=C2/CCO/C2=C/CC)CN1CC(=O)N(CCCC)c1cccc(C)c1)C(C)C
InChIInChI=1S/C36H54N2O2/c1-7-10-15-31(28(4)5)19-20-33-25-30(17-18-32-21-23-40-35(32)13-9-3)26-37(33)27-36(39)38(22-11-8-2)34-16-12-14-29(6)24-34/h7,10,12-16,18,24,28,30,33H,8-9,11,17,19-23,25-27H2,1-6H3/b10-7-,31-15-,32-18-,35-13+
InChIKeyDIYXHWFHLCMSQS-QUGXOYLKSA-N
MW546.84 g/mol
LogP8.79
Rot. Bonds14

About N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide

N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide (PubChem CID 142121313) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide
PubChem CID142121313
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC NameN-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide
SMILESC/C=C\C=C(\CCC1CC(C/C=C2/CCO/C2=C/CC)CN1CC(=O)N(CCCC)c1cccc(C)c1)C(C)C
InChIInChI=1S/C36H54N2O2/c1-7-10-15-31(28(4)5)19-20-33-25-30(17-18-32-21-23-40-35(32)13-9-3)26-37(33)27-36(39)38(22-11-8-2)34-16-12-14-29(6)24-34/h7,10,12-16,18,24,28,30,33H,8-9,11,17,19-23,25-27H2,1-6H3/b10-7-,31-15-,32-18-,35-13+
InChIKeyDIYXHWFHLCMSQS-QUGXOYLKSA-N
XLogP8.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 58.79
H-Bond Donors ≤ 50
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 N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide (CID 142121313) is N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide is C/C=C\C=C(\CCC1CC(C/C=C2/CCO/C2=C/CC)CN1CC(=O)N(CCCC)c1cccc(C)c1)C(C)C.
What is the InChIKey of N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide?
The InChIKey is DIYXHWFHLCMSQS-QUGXOYLKSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-7-10-15-31(28(4)5)19-20-33-25-30(17-18-32-21-23-40-35(32)13-9-3)26-37(33)27-36(39)38(22-11-8-2)34-16-12-14-29(6)24-34/h7,10,12-16,18,24,28,30,33H,8-9,11,17,19-23,25-27H2,1-6H3/b10-7-,31-15-,32-18-,35-13+.
What are the key properties of N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide?
N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide has a molecular weight of 546.84 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3-methylphenyl)-2-[2-[(3Z,5Z)-3-propan-2-ylhepta-3,5-dienyl]-4-[(2Z)-2-[(2E)-2-propylideneoxolan-3-ylidene]ethyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 142121313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).