N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide

C20H31Cl2N3O — CID 169043201

IUPACN-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C20H31Cl2N3O/c1-17(2)20(26)24-13-5-3-4-12-23-16-18-6-8-19(9-7-18)25(14-10-21)15-11-22/h6-9,23H,1,3-5,10-16H2,2H3,(H,24,26)
InChIKeyIHJBVVUFLGXXRN-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.92
Rot. Bonds14

About N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide

N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide (PubChem CID 169043201) has the molecular formula C20H31Cl2N3O and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
PubChem CID169043201
Molecular FormulaC20H31Cl2N3O
Molecular Weight400.39 g/mol
Exact Mass399.18
IUPAC NameN-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCCNCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C20H31Cl2N3O/c1-17(2)20(26)24-13-5-3-4-12-23-16-18-6-8-19(9-7-18)25(14-10-21)15-11-22/h6-9,23H,1,3-5,10-16H2,2H3,(H,24,26)
InChIKeyIHJBVVUFLGXXRN-UHFFFAOYSA-N
XLogP3.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
CID 169043206
N-[2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]ethyl-methylamino]ethyl]-3-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 169043223
tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
CID 169043210
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid
CID 167281604
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
2-methyl-N-[6-(propylamino)hexyl]prop-2-enamide
CID 18464100
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N-[3-[acetyl(chloro)amino]propyl]-2-methylprop-2-enamide
CID 87932132
tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
CID 170193895

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide?
The IUPAC name of N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide (CID 169043201) is N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCCCNCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide?
The InChIKey is IHJBVVUFLGXXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2N3O/c1-17(2)20(26)24-13-5-3-4-12-23-16-18-6-8-19(9-7-18)25(14-10-21)15-11-22/h6-9,23H,1,3-5,10-16H2,2H3,(H,24,26).
What are the key properties of N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide?
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide has a molecular weight of 400.39 g/mol, XLogP of 3.92, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide is sourced from PubChem (CID 169043201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).