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

C21H45N7O3 — CID 101049099

IUPAC1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea
SMILESCCCCNC(=O)NCCN(CCNC(=O)NCCCC)CCNC(=O)NCCCC
InChIInChI=1S/C21H45N7O3/c1-4-7-10-22-19(29)25-13-16-28(17-14-26-20(30)23-11-8-5-2)18-15-27-21(31)24-12-9-6-3/h4-18H2,1-3H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31)
InChIKeyFPAHIPFWLGJPIO-UHFFFAOYSA-N
MW443.64 g/mol
LogP1.59
Rot. Bonds18

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

1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea (PubChem CID 101049099) has the molecular formula C21H45N7O3 and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea.

Molecular Properties

Compound Name1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea
PubChem CID101049099
Molecular FormulaC21H45N7O3
Molecular Weight443.64 g/mol
Exact Mass443.36
IUPAC Name1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea
SMILESCCCCNC(=O)NCCN(CCNC(=O)NCCCC)CCNC(=O)NCCCC
InChIInChI=1S/C21H45N7O3/c1-4-7-10-22-19(29)25-13-16-28(17-14-26-20(30)23-11-8-5-2)18-15-27-21(31)24-12-9-6-3/h4-18H2,1-3H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31)
InChIKeyFPAHIPFWLGJPIO-UHFFFAOYSA-N
XLogP1.59
TPSA126.63 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea?
The IUPAC name of 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea (CID 101049099) is 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea.
What is the SMILES notation for 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea?
The canonical SMILES for 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea is CCCCNC(=O)NCCN(CCNC(=O)NCCCC)CCNC(=O)NCCCC.
What is the InChIKey of 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea?
The InChIKey is FPAHIPFWLGJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N7O3/c1-4-7-10-22-19(29)25-13-16-28(17-14-26-20(30)23-11-8-5-2)18-15-27-21(31)24-12-9-6-3/h4-18H2,1-3H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31).
What are the key properties of 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea?
1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea has a molecular weight of 443.64 g/mol, XLogP of 1.59, 18 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(butylcarbamoylamino)ethyl]amino]ethyl]-3-butylurea is sourced from PubChem (CID 101049099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).