1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one

C21H45N5O — CID 22381166

IUPAC1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one
SMILESCCCCNCC(CNCCCC)(CNCCCC)CN1C(=O)NCC1C
InChIInChI=1S/C21H45N5O/c1-5-8-11-22-15-21(16-23-12-9-6-2,17-24-13-10-7-3)18-26-19(4)14-25-20(26)27/h19,22-24H,5-18H2,1-4H3,(H,25,27)
InChIKeyRZGMJQAYCAXSTE-UHFFFAOYSA-N
MW383.63 g/mol
LogP2.56
Rot. Bonds17

About 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one

1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one (PubChem CID 22381166) has the molecular formula C21H45N5O and a molecular weight of 383.63 g/mol. Its IUPAC name is 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one
PubChem CID22381166
Molecular FormulaC21H45N5O
Molecular Weight383.63 g/mol
Exact Mass383.36
IUPAC Name1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one
SMILESCCCCNCC(CNCCCC)(CNCCCC)CN1C(=O)NCC1C
InChIInChI=1S/C21H45N5O/c1-5-8-11-22-15-21(16-23-12-9-6-2,17-24-13-10-7-3)18-26-19(4)14-25-20(26)27/h19,22-24H,5-18H2,1-4H3,(H,25,27)
InChIKeyRZGMJQAYCAXSTE-UHFFFAOYSA-N
XLogP2.56
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-ethylpyrrolidine-1-carboxamide
CID 68378697
1,3,3-Trimethyl-1-(pyrrolidin-3-yl)urea
CID 79154183
1-Methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-1-(1-methylpyrrolidin-3-yl)urea
CID 172434454
3-(Propan-2-yl)-1-(pyrrolidin-3-yl)urea hydrochloride
CID 170911671
3-Amino-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide
CID 90488125
3-(Propan-2-yl)-1-(pyrrolidin-3-yl)urea
CID 43604170
(3S)-3-(diethylamino)-N-(3-methylbutyl)pyrrolidine-1-carboxamide
CID 95907873
3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea
CID 97082442
3-[2-[4-(Dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea
CID 119045555
N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide
CID 164633487
1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea
CID 89492899
1-[(3R)-1-[(2R)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea
CID 89492900

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one?
The IUPAC name of 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one (CID 22381166) is 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one.
What is the SMILES notation for 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one?
The canonical SMILES for 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one is CCCCNCC(CNCCCC)(CNCCCC)CN1C(=O)NCC1C.
What is the InChIKey of 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one?
The InChIKey is RZGMJQAYCAXSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N5O/c1-5-8-11-22-15-21(16-23-12-9-6-2,17-24-13-10-7-3)18-26-19(4)14-25-20(26)27/h19,22-24H,5-18H2,1-4H3,(H,25,27).
What are the key properties of 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one?
1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one has a molecular weight of 383.63 g/mol, XLogP of 2.56, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one is sourced from PubChem (CID 22381166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).