1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea

C21H45N7O3 — CID 15874461

IUPAC1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCCN(CCNC(=O)NC(C)(C)C)CCNC(=O)NC(C)(C)C
InChIInChI=1S/C21H45N7O3/c1-19(2,3)25-16(29)22-10-13-28(14-11-23-17(30)26-20(4,5)6)15-12-24-18(31)27-21(7,8)9/h10-15H2,1-9H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31)
InChIKeyXTOCXONMWZAHDL-UHFFFAOYSA-N
MW443.64 g/mol
LogP1.58
Rot. Bonds9

About 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea

1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea (PubChem CID 15874461) has the molecular formula C21H45N7O3 and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea
PubChem CID15874461
Molecular FormulaC21H45N7O3
Molecular Weight443.64 g/mol
Exact Mass443.36
IUPAC Name1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCCN(CCNC(=O)NC(C)(C)C)CCNC(=O)NC(C)(C)C
InChIInChI=1S/C21H45N7O3/c1-19(2,3)25-16(29)22-10-13-28(14-11-23-17(30)26-20(4,5)6)15-12-24-18(31)27-21(7,8)9/h10-15H2,1-9H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31)
InChIKeyXTOCXONMWZAHDL-UHFFFAOYSA-N
XLogP1.58
TPSA126.63 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea 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-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea?
The IUPAC name of 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea (CID 15874461) is 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea?
The canonical SMILES for 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea is CC(C)(C)NC(=O)NCCN(CCNC(=O)NC(C)(C)C)CCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea?
The InChIKey is XTOCXONMWZAHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N7O3/c1-19(2,3)25-16(29)22-10-13-28(14-11-23-17(30)26-20(4,5)6)15-12-24-18(31)27-21(7,8)9/h10-15H2,1-9H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31).
What are the key properties of 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea?
1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea has a molecular weight of 443.64 g/mol, XLogP of 1.58, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(tert-butylcarbamoylamino)ethyl]amino]ethyl]-3-tert-butylurea is sourced from PubChem (CID 15874461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).