1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea

C21H29N3O — CID 70834351

IUPAC1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea
SMILESCCCNC(=O)NCC/C=C/CN[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C21H29N3O/c1-3-14-23-21(25)24-16-8-4-7-15-22-17(2)19-13-9-11-18-10-5-6-12-20(18)19/h4-7,9-13,17,22H,3,8,14-16H2,1-2H3,(H2,23,24,25)/b7-4+/t17-/m1/s1
InChIKeyUAVAMZVEDWJCBR-BBOMDTFKSA-N
MW339.48 g/mol
LogP4.15
Rot. Bonds9

About 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea

1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea (PubChem CID 70834351) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea.

Molecular Properties

Compound Name1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea
PubChem CID70834351
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea
SMILESCCCNC(=O)NCC/C=C/CN[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C21H29N3O/c1-3-14-23-21(25)24-16-8-4-7-15-22-17(2)19-13-9-11-18-10-5-6-12-20(18)19/h4-7,9-13,17,22H,3,8,14-16H2,1-2H3,(H2,23,24,25)/b7-4+/t17-/m1/s1
InChIKeyUAVAMZVEDWJCBR-BBOMDTFKSA-N
XLogP4.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate
CID 70834224
(E)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-en-1-ol
CID 70834153
2-chloro-2-naphthalen-1-yl-N-propylacetamide
CID 62224763
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9396559
benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate
CID 70834358
2-naphthalen-1-yl-2-(propylamino)acetamide
CID 60796538
N-(1-naphthalen-1-ylethyl)but-3-en-1-amine
CID 115899601
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-yn-1-ol
CID 91065022
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-N',N'-dipropylhex-2-en-4-yne-1,6-diamine
CID 59562927
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylpent-2-en-4-yn-1-amine
CID 91425181

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea?
The IUPAC name of 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea (CID 70834351) is 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea.
What is the SMILES notation for 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea?
The canonical SMILES for 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea is CCCNC(=O)NCC/C=C/CN[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea?
The InChIKey is UAVAMZVEDWJCBR-BBOMDTFKSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-14-23-21(25)24-16-8-4-7-15-22-17(2)19-13-9-11-18-10-5-6-12-20(18)19/h4-7,9-13,17,22H,3,8,14-16H2,1-2H3,(H2,23,24,25)/b7-4+/t17-/m1/s1.
What are the key properties of 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea?
1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea has a molecular weight of 339.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea is sourced from PubChem (CID 70834351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).