2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide

C17H27Cl2N4O3P — CID 44560556

IUPAC2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1)c1ccccc1N
InChIInChI=1S/C17H27Cl2N4O3P/c1-17(2,13-5-3-4-6-14(13)20)16(24)21-15-7-12-26-27(25,22-15)23(10-8-18)11-9-19/h3-6,15H,7-12,20H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyYGIWOTXYUGIVQV-UHFFFAOYSA-N
MW437.31 g/mol
LogP2.89
Rot. Bonds8

About 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide

2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide (PubChem CID 44560556) has the molecular formula C17H27Cl2N4O3P and a molecular weight of 437.31 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide
PubChem CID44560556
Molecular FormulaC17H27Cl2N4O3P
Molecular Weight437.31 g/mol
Exact Mass436.12
IUPAC Name2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1)c1ccccc1N
InChIInChI=1S/C17H27Cl2N4O3P/c1-17(2,13-5-3-4-6-14(13)20)16(24)21-15-7-12-26-27(25,22-15)23(10-8-18)11-9-19/h3-6,15H,7-12,20H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyYGIWOTXYUGIVQV-UHFFFAOYSA-N
XLogP2.89
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide?
The IUPAC name of 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide (CID 44560556) is 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide is CC(C)(C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide?
The InChIKey is YGIWOTXYUGIVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N4O3P/c1-17(2,13-5-3-4-6-14(13)20)16(24)21-15-7-12-26-27(25,22-15)23(10-8-18)11-9-19/h3-6,15H,7-12,20H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide?
2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide has a molecular weight of 437.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 44560556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).