N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide

C24H49ClFN7O — CID 138646108

IUPACN-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide
SMILESCCCCC(C)CCC(F)CNC(C)C(C(=O)NC1CNCC(Cl)C1N1CCNCC1)C(N)N
InChIInChI=1S/C24H49ClFN7O/c1-4-5-6-16(2)7-8-18(26)13-31-17(3)21(23(27)28)24(34)32-20-15-30-14-19(25)22(20)33-11-9-29-10-12-33/h16-23,29-31H,4-15,27-28H2,1-3H3,(H,32,34)
InChIKeyBLULJPDCXGGWQA-UHFFFAOYSA-N
MW506.16 g/mol
LogP0.74
Rot. Bonds14

About N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide

N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide (PubChem CID 138646108) has the molecular formula C24H49ClFN7O and a molecular weight of 506.16 g/mol. Its IUPAC name is N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide.

Molecular Properties

Compound NameN-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide
PubChem CID138646108
Molecular FormulaC24H49ClFN7O
Molecular Weight506.16 g/mol
Exact Mass505.37
IUPAC NameN-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide
SMILESCCCCC(C)CCC(F)CNC(C)C(C(=O)NC1CNCC(Cl)C1N1CCNCC1)C(N)N
InChIInChI=1S/C24H49ClFN7O/c1-4-5-6-16(2)7-8-18(26)13-31-17(3)21(23(27)28)24(34)32-20-15-30-14-19(25)22(20)33-11-9-29-10-12-33/h16-23,29-31H,4-15,27-28H2,1-3H3,(H,32,34)
InChIKeyBLULJPDCXGGWQA-UHFFFAOYSA-N
XLogP0.74
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.16
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide?
The IUPAC name of N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide (CID 138646108) is N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide.
What is the SMILES notation for N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide?
The canonical SMILES for N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide is CCCCC(C)CCC(F)CNC(C)C(C(=O)NC1CNCC(Cl)C1N1CCNCC1)C(N)N.
What is the InChIKey of N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide?
The InChIKey is BLULJPDCXGGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49ClFN7O/c1-4-5-6-16(2)7-8-18(26)13-31-17(3)21(23(27)28)24(34)32-20-15-30-14-19(25)22(20)33-11-9-29-10-12-33/h16-23,29-31H,4-15,27-28H2,1-3H3,(H,32,34).
What are the key properties of N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide?
N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide has a molecular weight of 506.16 g/mol, XLogP of 0.74, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide is sourced from PubChem (CID 138646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).