2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide

C30H41BrN4O — CID 142904720

IUPAC2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide
SMILESC/C=C\c1cc(Br)cc(CCc2c(C)cccc2C(=O)N/C(N)=N/CC2CCNCC2)c1CCCC
InChIInChI=1S/C30H41BrN4O/c1-4-6-10-27-23(8-5-2)18-25(31)19-24(27)12-13-26-21(3)9-7-11-28(26)29(36)35-30(32)34-20-22-14-16-33-17-15-22/h5,7-9,11,18-19,22,33H,4,6,10,12-17,20H2,1-3H3,(H3,32,34,35,36)/b8-5-
InChIKeyVQWSUTSCDRRSFJ-YVMONPNESA-N
MW553.59 g/mol
LogP5.96
Rot. Bonds10

About 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide

2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 142904720) has the molecular formula C30H41BrN4O and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID142904720
Molecular FormulaC30H41BrN4O
Molecular Weight553.59 g/mol
Exact Mass552.25
IUPAC Name2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide
SMILESC/C=C\c1cc(Br)cc(CCc2c(C)cccc2C(=O)N/C(N)=N/CC2CCNCC2)c1CCCC
InChIInChI=1S/C30H41BrN4O/c1-4-6-10-27-23(8-5-2)18-25(31)19-24(27)12-13-26-21(3)9-7-11-28(26)29(36)35-30(32)34-20-22-14-16-33-17-15-22/h5,7-9,11,18-19,22,33H,4,6,10,12-17,20H2,1-3H3,(H3,32,34,35,36)/b8-5-
InChIKeyVQWSUTSCDRRSFJ-YVMONPNESA-N
XLogP5.96
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide (CID 142904720) is 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide is C/C=C\c1cc(Br)cc(CCc2c(C)cccc2C(=O)N/C(N)=N/CC2CCNCC2)c1CCCC.
What is the InChIKey of 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is VQWSUTSCDRRSFJ-YVMONPNESA-N. The full InChI is InChI=1S/C30H41BrN4O/c1-4-6-10-27-23(8-5-2)18-25(31)19-24(27)12-13-26-21(3)9-7-11-28(26)29(36)35-30(32)34-20-22-14-16-33-17-15-22/h5,7-9,11,18-19,22,33H,4,6,10,12-17,20H2,1-3H3,(H3,32,34,35,36)/b8-5-.
What are the key properties of 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 553.59 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-bromo-2-butyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-methyl-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 142904720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).