1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea

C19H29N5O5 — CID 55590017

IUPAC1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C19H29N5O5/c25-19(21-7-6-20-16-3-1-2-4-17(16)24(26)27)22-13-18(15-5-10-29-14-15)23-8-11-28-12-9-23/h1-4,15,18,20H,5-14H2,(H2,21,22,25)
InChIKeyJYVQHCCOHUAKRD-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.04
Rot. Bonds9

About 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea

1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea (PubChem CID 55590017) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
PubChem CID55590017
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C19H29N5O5/c25-19(21-7-6-20-16-3-1-2-4-17(16)24(26)27)22-13-18(15-5-10-29-14-15)23-8-11-28-12-9-23/h1-4,15,18,20H,5-14H2,(H2,21,22,25)
InChIKeyJYVQHCCOHUAKRD-UHFFFAOYSA-N
XLogP1.04
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 42942600
1-(2-chlorophenyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
CID 55696727
4-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]-3-nitrobenzamide
CID 31657724
1-[2-(1H-indol-3-yl)ethyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
CID 55590372
1-[cyclopropyl(phenyl)methyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
CID 55590697
2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid
CID 42943745
1-[2-(N-methylanilino)phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea
CID 52500829
1-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]-3-[2-(pyrazol-1-ylmethyl)phenyl]urea
CID 51945979
1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea
CID 124840254
1-[(3-methylthiophen-2-yl)methyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
CID 55792498
(2S)-N-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-2-phenylbutanamide
CID 94150246
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463

Frequently Asked Questions

What is the IUPAC name of 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
The IUPAC name of 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea (CID 55590017) is 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
The canonical SMILES for 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea is O=C(NCCNc1ccccc1[N+](=O)[O-])NCC(C1CCOC1)N1CCOCC1.
What is the InChIKey of 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
The InChIKey is JYVQHCCOHUAKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c25-19(21-7-6-20-16-3-1-2-4-17(16)24(26)27)22-13-18(15-5-10-29-14-15)23-8-11-28-12-9-23/h1-4,15,18,20H,5-14H2,(H2,21,22,25).
What are the key properties of 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea has a molecular weight of 407.47 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea is sourced from PubChem (CID 55590017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).