7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide

C18H26Cl2N4O2 — CID 118075273

IUPAC7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCc1nc2ccc(N(CCCl)CCCl)cc2[nH]1)NO
InChIInChI=1S/C18H26Cl2N4O2/c19-9-11-24(12-10-20)14-7-8-15-16(13-14)22-17(21-15)5-3-1-2-4-6-18(25)23-26/h7-8,13,26H,1-6,9-12H2,(H,21,22)(H,23,25)
InChIKeyMUCHWVHJOFRLRD-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.85
Rot. Bonds12

About 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide

7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide (PubChem CID 118075273) has the molecular formula C18H26Cl2N4O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide
PubChem CID118075273
Molecular FormulaC18H26Cl2N4O2
Molecular Weight401.34 g/mol
Exact Mass400.14
IUPAC Name7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCc1nc2ccc(N(CCCl)CCCl)cc2[nH]1)NO
InChIInChI=1S/C18H26Cl2N4O2/c19-9-11-24(12-10-20)14-7-8-15-16(13-14)22-17(21-15)5-3-1-2-4-6-18(25)23-26/h7-8,13,26H,1-6,9-12H2,(H,21,22)(H,23,25)
InChIKeyMUCHWVHJOFRLRD-UHFFFAOYSA-N
XLogP3.85
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
N-[2-[3-(dimethylamino)propyl]-3H-benzimidazol-5-yl]-4-[4-(hydroxyamino)-4-oxobutyl]piperidine-1-carboxamide
CID 91222749
4-(6-chloro-1H-benzimidazol-2-yl)-N-[(3,5-dichlorophenyl)methyl]butanamide
CID 130474693
30-chloro-N-hydroxytriacontanamide
CID 87686920
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
5-(5,6-difluoro-1H-benzimidazol-2-yl)pentanoic acid
CID 43470849
2-(3-aminopropyl)-N,N-dimethyl-3H-benzimidazol-5-amine
CID 82285613
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351
5-bromo-2-(4-chlorobutyl)-6-fluoro-1H-benzimidazole
CID 79631505
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689

Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide (CID 118075273) is 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide is O=C(CCCCCCc1nc2ccc(N(CCCl)CCCl)cc2[nH]1)NO.
What is the InChIKey of 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide?
The InChIKey is MUCHWVHJOFRLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O2/c19-9-11-24(12-10-20)14-7-8-15-16(13-14)22-17(21-15)5-3-1-2-4-6-18(25)23-26/h7-8,13,26H,1-6,9-12H2,(H,21,22)(H,23,25).
What are the key properties of 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide?
7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide has a molecular weight of 401.34 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 118075273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).