1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea

C21H20Cl2N4O4 — CID 170030474

IUPAC1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea
SMILESCN(CCNCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)C(=O)N(CCl)CCl
InChIInChI=1S/C21H20Cl2N4O4/c1-25(21(30)26(10-22)11-23)7-6-24-12-27-19(28)15-4-2-3-14-17(15)16(20(27)29)9-13-5-8-31-18(13)14/h2-5,8-9,24H,6-7,10-12H2,1H3
InChIKeyNKINBJPCYHLBMF-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.48
Rot. Bonds7

About 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea

1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea (PubChem CID 170030474) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea.

Molecular Properties

Compound Name1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea
PubChem CID170030474
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC Name1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea
SMILESCN(CCNCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)C(=O)N(CCl)CCl
InChIInChI=1S/C21H20Cl2N4O4/c1-25(21(30)26(10-22)11-23)7-6-24-12-27-19(28)15-4-2-3-14-17(15)16(20(27)29)9-13-5-8-31-18(13)14/h2-5,8-9,24H,6-7,10-12H2,1H3
InChIKeyNKINBJPCYHLBMF-UHFFFAOYSA-N
XLogP3.48
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea?
The IUPAC name of 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea (CID 170030474) is 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea.
What is the SMILES notation for 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea?
The canonical SMILES for 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea is CN(CCNCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)C(=O)N(CCl)CCl.
What is the InChIKey of 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea?
The InChIKey is NKINBJPCYHLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4/c1-25(21(30)26(10-22)11-23)7-6-24-12-27-19(28)15-4-2-3-14-17(15)16(20(27)29)9-13-5-8-31-18(13)14/h2-5,8-9,24H,6-7,10-12H2,1H3.
What are the key properties of 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea?
1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea has a molecular weight of 463.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea is sourced from PubChem (CID 170030474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).