2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide

C27H34BrClN4O2 — CID 59700993

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C27H34BrClN4O2/c1-4-33(5-2)14-7-8-18(3)31-27(30)32-26(34)23-9-6-10-24(29)22(23)12-11-19-16-21(28)17-20-13-15-35-25(19)20/h6,9-10,13,15-18H,4-5,7-8,11-12,14H2,1-3H3,(H3,30,31,32,34)
InChIKeyNNLAWELBNCOCMW-UHFFFAOYSA-N
MW561.95 g/mol
LogP6.19
Rot. Bonds11

About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide (PubChem CID 59700993) has the molecular formula C27H34BrClN4O2 and a molecular weight of 561.95 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide
PubChem CID59700993
Molecular FormulaC27H34BrClN4O2
Molecular Weight561.95 g/mol
Exact Mass560.16
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C27H34BrClN4O2/c1-4-33(5-2)14-7-8-18(3)31-27(30)32-26(34)23-9-6-10-24(29)22(23)12-11-19-16-21(28)17-20-13-15-35-25(19)20/h6,9-10,13,15-18H,4-5,7-8,11-12,14H2,1-3H3,(H3,30,31,32,34)
InChIKeyNNLAWELBNCOCMW-UHFFFAOYSA-N
XLogP6.19
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.95
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide (CID 59700993) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide is CCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide?
The InChIKey is NNLAWELBNCOCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrClN4O2/c1-4-33(5-2)14-7-8-18(3)31-27(30)32-26(34)23-9-6-10-24(29)22(23)12-11-19-16-21(28)17-20-13-15-35-25(19)20/h6,9-10,13,15-18H,4-5,7-8,11-12,14H2,1-3H3,(H3,30,31,32,34).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide has a molecular weight of 561.95 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 59700993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).