1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea

C27H32Cl3N3O6P2 — CID 15312766

IUPAC1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea
SMILESCCCC(NC(=O)NP(=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H32Cl3N3O6P2/c1-2-9-26(40(35,37-23-10-5-3-6-11-23)38-24-12-7-4-8-13-24)31-27(34)32-41(36,33(20-18-28)21-19-29)39-25-16-14-22(30)15-17-25/h3-8,10-17,26H,2,9,18-21H2,1H3,(H2,31,32,34,36)
InChIKeyNNCMUKRYBRPVRC-UHFFFAOYSA-N
MW662.88 g/mol
LogP8.38
Rot. Bonds16

About 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea

1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea (PubChem CID 15312766) has the molecular formula C27H32Cl3N3O6P2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea.

Molecular Properties

Compound Name1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea
PubChem CID15312766
Molecular FormulaC27H32Cl3N3O6P2
Molecular Weight662.88 g/mol
Exact Mass661.08
IUPAC Name1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea
SMILESCCCC(NC(=O)NP(=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H32Cl3N3O6P2/c1-2-9-26(40(35,37-23-10-5-3-6-11-23)38-24-12-7-4-8-13-24)31-27(34)32-41(36,33(20-18-28)21-19-29)39-25-16-14-22(30)15-17-25/h3-8,10-17,26H,2,9,18-21H2,1H3,(H2,31,32,34,36)
InChIKeyNNCMUKRYBRPVRC-UHFFFAOYSA-N
XLogP8.38
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
CID 88828280
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
CID 10993761
1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide
CID 171988637
[1-(dimethylsulfamoylamino)butyl-phenoxyphosphoryl]oxybenzene
CID 21423552
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 99680855
1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene
CID 46867859
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
CID 130280548
1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine
CID 102575612
(4-chlorophenyl) phenyl phosphate
CID 71363636

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea?
The IUPAC name of 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea (CID 15312766) is 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea.
What is the SMILES notation for 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea?
The canonical SMILES for 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea is CCCC(NC(=O)NP(=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea?
The InChIKey is NNCMUKRYBRPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3N3O6P2/c1-2-9-26(40(35,37-23-10-5-3-6-11-23)38-24-12-7-4-8-13-24)31-27(34)32-41(36,33(20-18-28)21-19-29)39-25-16-14-22(30)15-17-25/h3-8,10-17,26H,2,9,18-21H2,1H3,(H2,31,32,34,36).
What are the key properties of 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea?
1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea has a molecular weight of 662.88 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea is sourced from PubChem (CID 15312766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).