N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide

C23H31BrN2O — CID 42763577

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide
SMILESC=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)CCCC
InChIInChI=1S/C23H31BrN2O/c1-4-7-9-20(6-3)23(27)26(15-5-2)18-22-10-8-16-25(22)17-19-11-13-21(24)14-12-19/h5,8,10-14,16,20H,2,4,6-7,9,15,17-18H2,1,3H3
InChIKeyBZIUNSSHMHDBEZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP6.03
Rot. Bonds11

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide (PubChem CID 42763577) has the molecular formula C23H31BrN2O and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide
PubChem CID42763577
Molecular FormulaC23H31BrN2O
Molecular Weight431.42 g/mol
Exact Mass430.16
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide
SMILESC=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)CCCC
InChIInChI=1S/C23H31BrN2O/c1-4-7-9-20(6-3)23(27)26(15-5-2)18-22-10-8-16-25(22)17-19-11-13-21(24)14-12-19/h5,8,10-14,16,20H,2,4,6-7,9,15,17-18H2,1,3H3
InChIKeyBZIUNSSHMHDBEZ-UHFFFAOYSA-N
XLogP6.03
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide (CID 42763577) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide is C=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)CCCC.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide?
The InChIKey is BZIUNSSHMHDBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O/c1-4-7-9-20(6-3)23(27)26(15-5-2)18-22-10-8-16-25(22)17-19-11-13-21(24)14-12-19/h5,8,10-14,16,20H,2,4,6-7,9,15,17-18H2,1,3H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide has a molecular weight of 431.42 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-prop-2-enylhexanamide is sourced from PubChem (CID 42763577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).