4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one

C35H45BrN4O3 — CID 157232058

IUPAC4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one
SMILESCCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4cc(Br)c(OC)c(CO)c4)ccc3n2C(C)C)cc1
InChIInChI=1S/C35H45BrN4O3/c1-7-15-39(16-8-2)29-12-9-26(10-13-29)35-38-32-20-27(11-14-33(32)40(35)23(3)4)31(17-24(5)42)37-21-25-18-28(22-41)34(43-6)30(36)19-25/h9-14,18-20,23,31,37,41H,7-8,15-17,21-22H2,1-6H3
InChIKeyWJFAKCVPHNKWQB-UHFFFAOYSA-N
MW649.67 g/mol
LogP7.98
Rot. Bonds15

About 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one

4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one (PubChem CID 157232058) has the molecular formula C35H45BrN4O3 and a molecular weight of 649.67 g/mol. Its IUPAC name is 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one
PubChem CID157232058
Molecular FormulaC35H45BrN4O3
Molecular Weight649.67 g/mol
Exact Mass648.27
IUPAC Name4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one
SMILESCCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4cc(Br)c(OC)c(CO)c4)ccc3n2C(C)C)cc1
InChIInChI=1S/C35H45BrN4O3/c1-7-15-39(16-8-2)29-12-9-26(10-13-29)35-38-32-20-27(11-14-33(32)40(35)23(3)4)31(17-24(5)42)37-21-25-18-28(22-41)34(43-6)30(36)19-25/h9-14,18-20,23,31,37,41H,7-8,15-17,21-22H2,1-6H3
InChIKeyWJFAKCVPHNKWQB-UHFFFAOYSA-N
XLogP7.98
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one?
The IUPAC name of 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one (CID 157232058) is 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one?
The canonical SMILES for 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4cc(Br)c(OC)c(CO)c4)ccc3n2C(C)C)cc1.
What is the InChIKey of 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one?
The InChIKey is WJFAKCVPHNKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN4O3/c1-7-15-39(16-8-2)29-12-9-26(10-13-29)35-38-32-20-27(11-14-33(32)40(35)23(3)4)31(17-24(5)42)37-21-25-18-28(22-41)34(43-6)30(36)19-25/h9-14,18-20,23,31,37,41H,7-8,15-17,21-22H2,1-6H3.
What are the key properties of 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one?
4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one has a molecular weight of 649.67 g/mol, XLogP of 7.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-propan-2-ylbenzimidazol-5-yl]butan-2-one is sourced from PubChem (CID 157232058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).