2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate

C20H39N3O4 — CID 177124025

IUPAC2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)C(C(=O)OCCNC(=O)NCCCN1CCOCC1)C(C)C
InChIInChI=1S/C20H39N3O4/c1-15(2)17(5)18(16(3)4)19(24)27-12-8-22-20(25)21-7-6-9-23-10-13-26-14-11-23/h15-18H,6-14H2,1-5H3,(H2,21,22,25)
InChIKeyIWRKYQMKDJFTLH-UHFFFAOYSA-N
MW385.55 g/mol
LogP2.12
Rot. Bonds11

About 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate

2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 177124025) has the molecular formula C20H39N3O4 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID177124025
Molecular FormulaC20H39N3O4
Molecular Weight385.55 g/mol
Exact Mass385.29
IUPAC Name2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)C(C(=O)OCCNC(=O)NCCCN1CCOCC1)C(C)C
InChIInChI=1S/C20H39N3O4/c1-15(2)17(5)18(16(3)4)19(24)27-12-8-22-20(25)21-7-6-9-23-10-13-26-14-11-23/h15-18H,6-14H2,1-5H3,(H2,21,22,25)
InChIKeyIWRKYQMKDJFTLH-UHFFFAOYSA-N
XLogP2.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide
CID 61148304
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide;dihydrochloride
CID 119827262
(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
CID 7529272
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
2-amino-3-methoxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 81081646
1-[(E)-3-methylbut-1-enyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108911004
(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 61196351
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
6-(3-morpholin-4-ylpropylcarbamoylamino)hexanoic acid
CID 61194288
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
1-ethenyl-3-(3-morpholin-4-ylpropyl)urea
CID 108909151

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate (CID 177124025) is 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate is CC(C)C(C)C(C(=O)OCCNC(=O)NCCCN1CCOCC1)C(C)C.
What is the InChIKey of 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is IWRKYQMKDJFTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O4/c1-15(2)17(5)18(16(3)4)19(24)27-12-8-22-20(25)21-7-6-9-23-10-13-26-14-11-23/h15-18H,6-14H2,1-5H3,(H2,21,22,25).
What are the key properties of 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate?
2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 385.55 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropylcarbamoylamino)ethyl 3,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 177124025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).